# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 2236852'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H50 Ca N5 O'
_chemical_formula_sum            'C35 H50 Ca N5 O'
_chemical_formula_weight         596.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Ca1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2949(7)
_cell_length_b                   10.3859(8)
_cell_length_c                   17.1736(12)
_cell_angle_alpha                78.478(6)
_cell_angle_beta                 81.896(6)
_cell_angle_gamma                67.135(7)
_cell_volume                     1653.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      72.8910
_cell_measurement_theta_min      4.5990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.988
_diffrn_reflns_theta_min         4.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -21.00   1.00    4.58    --  -37.54 -57.00-150.00   84
  2  ω    -64.00  30.00   1.00    4.58    --  -37.54  77.00-150.00   94
  3  ω   -105.00 -11.00   1.00    4.58    --  -37.54 -77.00  90.00   94
  4  ω    -54.00  30.00   1.00    4.58    --  -37.54  57.00   0.00   84
  5  ω     11.00 105.00   1.00    4.58    --   37.54  77.00  30.00   94
  6  ω     19.00 107.00   1.00    4.58    --   37.54  38.00 -90.00   88
  7  ω     24.00  92.00   1.00    4.58    --   37.54-126.00   0.00   68
  8  ω     21.00 105.00   1.00    4.58    --   37.54  57.00 -90.00   84
  9  ω    -32.00  56.00   1.00    4.58    --   37.54 -38.00 -60.00   88
 10  ω      8.00 109.00   1.00    4.58    --   37.54  19.00 150.00  101
 11  ω    -34.00  67.00   1.00    4.58    --   37.54 -19.00 150.00  101
 12  ω     21.00 105.00   1.00    4.58    --   37.54  57.00 150.00   84
 13  ω     24.00  92.00   1.00    4.58    --   37.54-126.00  60.00   68
 14  ω    -32.00  56.00   1.00    4.58    --   37.54 -38.00 120.00   88
 15  ω    -32.00  56.00   1.00    4.58    --   37.54 -38.00 -30.00   88
 16  ω     19.00 107.00   1.00    4.58    --   37.54  38.00 -60.00   88
 17  ω     21.00 105.00   1.00    4.58    --   37.54  57.00-150.00   84
 18  ω     24.00  92.00   1.00    4.58    --   37.54-126.00-180.00   68
 19  ω    -32.00  56.00   1.00    4.58    --   37.54 -38.00-120.00   88
 20  ω     24.00  92.00   1.00    4.58    --   37.54-126.00  90.00   68
 21  ω    -32.00  56.00   1.00    4.58    --   37.54 -38.00   0.00   88
 22  ω     41.00 109.00   1.00   18.32    --  110.47 -95.00  30.00   68
 23  ω     93.00 178.00   1.00   18.32    --  110.47  45.00-150.00   85
 24  ω     41.00 109.00   1.00   18.32    --  110.47 -95.00 -30.00   68
 25  ω     89.00 178.00   1.00   18.32    --  110.47  30.00 -60.00   89
 26  ω     92.00 177.00   1.00   18.32    --  110.47  61.00 120.00   85
 27  ω     44.00 129.00   1.00   18.32    --  110.47 -61.00 120.00   85
 28  ω     89.00 178.00   1.00   18.32    --  110.47  30.00-180.00   89
 29  ω     41.00 116.00   1.00   18.32    --  110.47-112.00 120.00   75
 30  ω     41.00 109.00   1.00   18.32    --  110.47 -95.00 150.00   68
 31  ω     41.00 109.00   1.00   18.32    --  110.47 -95.00-120.00   68
 32  ω     41.00 116.00   1.00   18.32    --  110.47-112.00  30.00   75
 33  ω    101.00 178.00   1.00   18.32    --  110.47 112.00 150.00   77
 34  ω     44.00 129.00   1.00   18.32    --  110.47 -61.00  90.00   85
 35  ω     89.00 178.00   1.00   18.32    --  110.47  30.00 -90.00   89
 36  ω     57.00 151.00   1.00   18.32    --  110.47 178.00  30.00   94
 37  ω     42.00 128.00   1.00   18.32    --  110.47 -45.00   0.00   86
 38  ω     44.00 129.00   1.00   18.32    --  110.47 -61.00-150.00   85
 39  ω    -54.00  30.00   1.00    4.58    --  -37.54  57.00 150.00   84
 40  ω     11.00 105.00   1.00    4.58    --   37.54  77.00-120.00   94
 41  ω     11.00 105.00   1.00    4.58    --   37.54  77.00 150.00   94
 42  ω     11.00 105.00   1.00    4.58    --   37.54  77.00 -90.00   94
 43  ω     11.00 105.00   1.00    4.58    --   37.54  77.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0642862000
_diffrn_orient_matrix_UB_12      0.1482096000
_diffrn_orient_matrix_UB_13      -0.0494584000
_diffrn_orient_matrix_UB_21      -0.1286254000
_diffrn_orient_matrix_UB_22      0.0366031000
_diffrn_orient_matrix_UB_23      0.0610355000
_diffrn_orient_matrix_UB_31      0.0763459000
_diffrn_orient_matrix_UB_32      0.0572803000
_diffrn_orient_matrix_UB_33      0.0474500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5314
_reflns_number_total             6473
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+0.7680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C32 \\sim C34A-C33 \\sim C34-C33 \\sim C35-C34A \\sim C35-C34
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(H35C)=Sof(H35D)=Sof(H33C)=Sof(H33D)=Sof(C34)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(H35A)=Sof(H35B)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C35(H35A,H35B), C35(H35C,H35D), C32(H32A,
 H32B), C33(H33A,H33B), C33(H33C,H33D), C34A(H34A,H34B), C34(H34C,H34D)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C1(H1), C7(H7), C18(H18), C8(H8), C17(H17), C16(H16), C4(H4),
 C10(H10), C9(H9), C3(H3), C2(H2)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.59552(4) 0.74879(5) 0.19602(2) 0.02366(13) Uani 1 1 d . . . . .
O1 O 0.72690(18) 0.52396(18) 0.27628(9) 0.0330(4) Uani 1 1 d . . . . .
N3 N 0.64744(18) 0.8695(2) 0.28830(10) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.35496(19) 0.9224(2) 0.17673(10) 0.0256(4) Uani 1 1 d . . . . .
N4 N 0.7353(2) 0.8745(2) 0.11401(10) 0.0281(4) Uani 1 1 d . . . . .
N1 N 0.4175(2) 0.6391(2) 0.19348(11) 0.0281(4) Uani 1 1 d . . . . .
N5 N 0.6980(2) 0.6401(2) 0.06711(11) 0.0330(4) Uani 1 1 d . . . . .
C23 C 0.6335(2) 1.0039(2) 0.26771(12) 0.0244(4) Uani 1 1 d . . . . .
C26 C 0.7210(2) 1.0033(2) 0.12081(12) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.6565(2) 0.8093(2) 0.37095(11) 0.0233(4) Uani 1 1 d . . . . .
C6 C 0.2465(2) 0.8774(2) 0.17169(11) 0.0245(4) Uani 1 1 d . . . . .
C19 C 0.7904(2) 0.7483(2) 0.40210(12) 0.0261(4) Uani 1 1 d . . . . .
C25 C 0.6618(2) 1.0670(2) 0.18968(12) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.637618 1.166520 0.182396 0.032 Uiso 1 1 calc R . . . .
C20 C 0.9196(2) 0.7648(3) 0.35253(13) 0.0306(5) Uani 1 1 d . . . . .
H20 H 0.903568 0.774675 0.295189 0.037 Uiso 1 1 calc R . . . .
C1 C 0.4462(3) 0.4997(3) 0.20126(14) 0.0328(5) Uani 1 1 d . . . . .
H1 H 0.538560 0.437497 0.215092 0.039 Uiso 1 1 calc R . . . .
C12 C 0.5356(2) 0.8027(2) 0.41948(12) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.1051(2) 0.9775(3) 0.16637(13) 0.0305(5) Uani 1 1 d . . . . .
H7 H 0.031271 0.946950 0.161451 0.037 Uiso 1 1 calc R . . . .
C18 C 0.8026(3) 0.6773(3) 0.48030(13) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.892739 0.635157 0.501545 0.038 Uiso 1 1 calc R . . . .
C8 C 0.0754(3) 1.1162(3) 0.16830(14) 0.0342(5) Uani 1 1 d . . . . .
H8 H -0.019100 1.182575 0.165248 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6837(3) 0.6674(3) 0.52797(13) 0.0337(5) Uani 1 1 d . . . . .
H17 H 0.693202 0.617656 0.580964 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5535(3) 0.7300(3) 0.49747(12) 0.0308(5) Uani 1 1 d . . . . .
H16 H 0.473023 0.723773 0.530262 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5785(3) 1.1034(3) 0.32877(13) 0.0311(5) Uani 1 1 d . . . . .
H24A H 0.474930 1.139785 0.333271 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.610763 1.182593 0.311924 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.614139 1.052257 0.380577 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.1825(3) 0.6725(3) 0.16079(13) 0.0320(5) Uani 1 1 d . . . . .
H4 H 0.090811 0.734745 0.145846 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2808(2) 0.7295(2) 0.17505(11) 0.0257(4) Uani 1 1 d . . . . .
C10 C 0.3211(2) 1.0603(2) 0.17819(12) 0.0284(5) Uani 1 1 d . . . . .
H10 H 0.395734 1.090602 0.181764 0.034 Uiso 1 1 calc R . . . .
C27 C 0.7720(3) 1.0954(3) 0.05260(13) 0.0353(5) Uani 1 1 d . . . . .
H27A H 0.875258 1.054348 0.045106 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.742410 1.191009 0.065394 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.730856 1.099983 0.003527 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.1863(3) 1.1612(3) 0.17489(14) 0.0329(5) Uani 1 1 d . . . . .
H9 H 0.168367 1.257430 0.176950 0.040 Uiso 1 1 calc R . . . .
C21 C 1.0572(3) 0.6390(3) 0.36996(15) 0.0378(6) Uani 1 1 d . . . . .
H21A H 1.083374 0.635619 0.423234 0.057 Uiso 1 1 calc GR . . . .
H21B H 1.132284 0.649294 0.330267 0.057 Uiso 1 1 calc GR . . . .
H21C H 1.044259 0.551258 0.367568 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.2179(3) 0.5306(3) 0.16823(14) 0.0358(5) Uani 1 1 d . . . . .
H3 H 0.151775 0.493615 0.158222 0.043 Uiso 1 1 calc R . . . .
C28 C 0.8072(3) 0.8231(3) 0.03964(13) 0.0335(5) Uani 1 1 d . . . . .
H28A H 0.900193 0.832949 0.030647 0.040 Uiso 1 1 calc R . . . .
H28B H 0.750238 0.881546 -0.005647 0.040 Uiso 1 1 calc R . . . .
C13 C 0.3898(3) 0.8705(3) 0.38901(13) 0.0341(5) Uani 1 1 d . . . . .
H13 H 0.397782 0.924712 0.334654 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8279(3) 0.6705(3) 0.04293(13) 0.0351(5) Uani 1 1 d . . . . .
H29A H 0.864731 0.643462 -0.010284 0.042 Uiso 1 1 calc R . . . .
H29B H 0.900138 0.610915 0.080928 0.042 Uiso 1 1 calc R . . . .
C14 C 0.3323(3) 0.7588(3) 0.38090(17) 0.0458(7) Uani 1 1 d . . . . .
H14A H 0.395529 0.697710 0.343628 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.237892 0.805698 0.360782 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.326550 0.701520 0.433089 0.069 Uiso 1 1 calc GR . . . .
C35 C 0.6848(3) 0.4533(3) 0.35148(14) 0.0395(6) Uani 1 1 d D . . . .
H35A H 0.596133 0.439468 0.347908 0.047 Uiso 0.715(10) 1 calc R . P A 1
H35B H 0.671413 0.508223 0.394916 0.047 Uiso 0.715(10) 1 calc R . P A 1
H35C H 0.641113 0.388802 0.341759 0.047 Uiso 0.285(10) 1 calc R . P A 2
H35D H 0.614721 0.524022 0.382510 0.047 Uiso 0.285(10) 1 calc R . P A 2
C30 C 0.5859(3) 0.7256(3) 0.01240(15) 0.0410(6) Uani 1 1 d . . . . .
C22 C 0.9358(3) 0.9003(3) 0.36421(17) 0.0413(6) Uani 1 1 d . . . . .
H22A H 0.849030 0.981835 0.350802 0.062 Uiso 1 1 calc GR . . . .
H22B H 1.015561 0.912650 0.329409 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.953218 0.893009 0.419870 0.062 Uiso 1 1 calc GR . . . .
C32 C 0.8797(3) 0.4700(3) 0.26684(14) 0.0391(6) Uani 1 1 d D . . . .
H32A H 0.915032 0.545374 0.268638 0.047 Uiso 1 1 calc R . . . .
H32B H 0.913059 0.435750 0.215077 0.047 Uiso 1 1 calc R . . . .
C2 C 0.3536(3) 0.4388(3) 0.19094(15) 0.0372(6) Uani 1 1 d . . . . .
H2 H 0.380217 0.338966 0.198850 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2860(3) 0.9750(3) 0.44120(16) 0.0421(6) Uani 1 1 d . . . . .
H15A H 0.271909 0.923919 0.494175 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.195361 1.022489 0.416766 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.324346 1.045712 0.446091 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.7294(4) 0.4908(3) 0.06543(16) 0.0463(7) Uani 1 1 d . . . . .
H31A H 0.798849 0.431915 0.104191 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.767835 0.469234 0.011981 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.642463 0.471199 0.079000 0.069 Uiso 1 1 calc GR . . . .
C33 C 0.9316(3) 0.3514(4) 0.33379(18) 0.0650(10) Uani 1 1 d D . . . .
H33A H 1.009323 0.269539 0.314619 0.078 Uiso 0.715(10) 1 calc R . P A 1
H33B H 0.965589 0.381637 0.375488 0.078 Uiso 0.715(10) 1 calc R . P A 1
H33C H 0.957945 0.259192 0.315690 0.078 Uiso 0.285(10) 1 calc R . P A 2
H33D H 1.015451 0.353860 0.354506 0.078 Uiso 0.285(10) 1 calc R . P A 2
C34A C 0.8054(3) 0.3150(3) 0.3648(3) 0.0476(14) Uani 0.715(10) 1 d D . P A 1
H34A H 0.810071 0.274696 0.422166 0.057 Uiso 0.715(10) 1 calc R . P A 1
H34B H 0.797309 0.246199 0.335175 0.057 Uiso 0.715(10) 1 calc R . P A 1
C34 C 0.8131(3) 0.3715(11) 0.3967(2) 0.039(3) Uani 0.285(10) 1 d D U P A 2
H34C H 0.821490 0.425150 0.436037 0.047 Uiso 0.285(10) 1 calc R . P A 2
H34D H 0.810720 0.279298 0.424725 0.047 Uiso 0.285(10) 1 calc R . P A 2
H30A H 0.553(3) 0.830(3) 0.0141(16) 0.033(7) Uiso 1 1 d . . . . .
H30B H 0.614(3) 0.713(3) -0.0416(18) 0.042(8) Uiso 1 1 d . . . . .
H30C H 0.504(4) 0.697(3) 0.0285(19) 0.054(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.4427(17) . ?
Ca1 N3 2.4340(17) . ?
Ca1 N2 2.4529(19) . ?
Ca1 N4 2.4313(18) . ?
Ca1 N1 2.5146(19) . ?
Ca1 N5 2.5892(19) . ?
Ca1 C30 3.228(3) . ?
O1 C35 1.451(3) . ?
O1 C32 1.447(3) . ?
N3 C23 1.324(3) . ?
N3 C11 1.432(2) . ?
N2 C6 1.386(3) . ?
N2 C10 1.340(3) . ?
N4 C26 1.315(3) . ?
N4 C28 1.471(3) . ?
N1 C1 1.342(3) . ?
N1 C5 1.394(3) . ?
N5 C29 1.476(3) . ?
N5 C30 1.476(3) . ?
N5 C31 1.461(3) . ?
C23 C25 1.414(3) . ?
C23 C24 1.517(3) . ?
C26 C25 1.416(3) . ?
C26 C27 1.527(3) . ?
C11 C19 1.408(3) . ?
C11 C12 1.414(3) . ?
C6 C7 1.425(3) . ?
C6 C5 1.427(3) . ?
C19 C20 1.524(3) . ?
C19 C18 1.394(3) . ?
C25 H25 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.526(3) . ?
C20 C22 1.534(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(3) . ?
C12 C16 1.398(3) . ?
C12 C13 1.509(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.358(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.400(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.371(3) . ?
C16 H16 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.424(3) . ?
C4 C3 1.357(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.408(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.505(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.528(4) . ?
C13 C15 1.530(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C34A 1.490(2) . ?
C35 C34 1.490(2) . ?
C30 H30A 1.01(3) . ?
C30 H30B 0.95(3) . ?
C30 H30C 0.99(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.490(2) . ?
C2 H2 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34A 1.490(2) . ?
C33 C34 1.489(2) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 N2 141.90(6) . . ?
O1 Ca1 N1 85.06(6) . . ?
O1 Ca1 N5 90.31(6) . . ?
O1 Ca1 C30 113.71(7) . . ?
N3 Ca1 O1 88.40(6) . . ?
N3 Ca1 N2 94.90(6) . . ?
N3 Ca1 N1 135.85(6) . . ?
N3 Ca1 N5 141.38(6) . . ?
N3 Ca1 C30 146.83(7) . . ?
N2 Ca1 N1 66.39(6) . . ?
N2 Ca1 N5 109.21(6) . . ?
N2 Ca1 C30 82.72(7) . . ?
N4 Ca1 O1 116.35(6) . . ?
N4 Ca1 N3 76.09(6) . . ?
N4 Ca1 N2 101.21(6) . . ?
N4 Ca1 N1 144.30(6) . . ?
N4 Ca1 N5 70.05(6) . . ?
N4 Ca1 C30 72.01(7) . . ?
N1 Ca1 N5 82.36(6) . . ?
N1 Ca1 C30 73.22(7) . . ?
N5 Ca1 C30 26.61(7) . . ?
C35 O1 Ca1 129.89(14) . . ?
C32 O1 Ca1 118.50(13) . . ?
C32 O1 C35 108.27(17) . . ?
C23 N3 Ca1 120.31(13) . . ?
C23 N3 C11 118.20(17) . . ?
C11 N3 Ca1 119.47(13) . . ?
C6 N2 Ca1 120.02(14) . . ?
C10 N2 Ca1 121.88(14) . . ?
C10 N2 C6 117.81(19) . . ?
C26 N4 Ca1 123.22(14) . . ?
C26 N4 C28 116.79(18) . . ?
C28 N4 Ca1 117.56(14) . . ?
C1 N1 Ca1 125.25(15) . . ?
C1 N1 C5 116.74(19) . . ?
C5 N1 Ca1 117.71(14) . . ?
C29 N5 Ca1 105.03(13) . . ?
C29 N5 C30 111.4(2) . . ?
C30 N5 Ca1 101.61(15) . . ?
C31 N5 Ca1 121.28(15) . . ?
C31 N5 C29 109.2(2) . . ?
C31 N5 C30 108.0(2) . . ?
N3 C23 C25 124.5(2) . . ?
N3 C23 C24 120.33(18) . . ?
C25 C23 C24 115.08(19) . . ?
N4 C26 C25 124.54(19) . . ?
N4 C26 C27 120.75(19) . . ?
C25 C26 C27 114.7(2) . . ?
C19 C11 N3 118.50(18) . . ?
C19 C11 C12 120.20(18) . . ?
C12 C11 N3 121.18(19) . . ?
N2 C6 C7 119.9(2) . . ?
N2 C6 C5 118.0(2) . . ?
C7 C6 C5 122.1(2) . . ?
C11 C19 C20 120.69(18) . . ?
C18 C19 C11 119.1(2) . . ?
C18 C19 C20 120.1(2) . . ?
C23 C25 C26 129.3(2) . . ?
C23 C25 H25 115.4 . . ?
C26 C25 H25 115.4 . . ?
C19 C20 H20 107.6 . . ?
C19 C20 C21 113.9(2) . . ?
C19 C20 C22 110.4(2) . . ?
C21 C20 H20 107.6 . . ?
C21 C20 C22 109.3(2) . . ?
C22 C20 H20 107.6 . . ?
N1 C1 H1 117.1 . . ?
N1 C1 C2 125.8(2) . . ?
C2 C1 H1 117.1 . . ?
C11 C12 C13 121.77(19) . . ?
C16 C12 C11 118.5(2) . . ?
C16 C12 C13 119.8(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.9(2) . . ?
C17 C18 H18 119.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C12 C16 H16 119.1 . . ?
C17 C16 C12 121.9(2) . . ?
C17 C16 H16 119.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
N1 C5 C6 117.19(19) . . ?
N1 C5 C4 119.7(2) . . ?
C4 C5 C6 123.1(2) . . ?
N2 C10 H10 117.5 . . ?
N2 C10 C9 124.9(2) . . ?
C9 C10 H10 117.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.5(2) . . ?
C10 C9 H9 121.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
N4 C28 H28A 109.4 . . ?
N4 C28 H28B 109.4 . . ?
N4 C28 C29 111.12(18) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 111.2(2) . . ?
C12 C13 C15 112.3(2) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 110.3(2) . . ?
C15 C13 H13 107.6 . . ?
N5 C29 C28 114.0(2) . . ?
N5 C29 H29A 108.8 . . ?
N5 C29 H29B 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C35 H35A 111.0 . . ?
O1 C35 H35B 111.0 . . ?
O1 C35 H35C 110.0 . . ?
O1 C35 H35D 110.0 . . ?
O1 C35 C34A 103.6(2) . . ?
O1 C35 C34 108.4(3) . . ?
H35A C35 H35B 109.0 . . ?
H35C C35 H35D 108.4 . . ?
C34A C35 H35A 111.0 . . ?
C34A C35 H35B 111.0 . . ?
C34 C35 H35C 110.0 . . ?
C34 C35 H35D 110.0 . . ?
Ca1 C30 H30A 74.6(15) . . ?
Ca1 C30 H30B 161.8(18) . . ?
Ca1 C30 H30C 88.6(18) . . ?
N5 C30 Ca1 51.78(11) . . ?
N5 C30 H30A 112.4(15) . . ?
N5 C30 H30B 113.3(18) . . ?
N5 C30 H30C 108.6(19) . . ?
H30A C30 H30B 107(2) . . ?
H30A C30 H30C 108(2) . . ?
H30B C30 H30C 108(2) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C32 H32A 110.3 . . ?
O1 C32 H32B 110.3 . . ?
O1 C32 C33 106.96(19) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C1 C2 C3 117.3(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C32 C33 H33C 110.5 . . ?
C32 C33 H33D 110.5 . . ?
H33A C33 H33B 109.0 . . ?
H33C C33 H33D 108.6 . . ?
C34A C33 C32 104.1(2) . . ?
C34A C33 H33A 110.9 . . ?
C34A C33 H33B 110.9 . . ?
C34 C33 C32 106.4(3) . . ?
C34 C33 H33C 110.5 . . ?
C34 C33 H33D 110.5 . . ?
C35 C34A H34A 111.0 . . ?
C35 C34A H34B 111.0 . . ?
C33 C34A C35 103.6(2) . . ?
C33 C34A H34A 111.0 . . ?
C33 C34A H34B 111.0 . . ?
H34A C34A H34B 109.0 . . ?
C35 C34 H34C 111.0 . . ?
C35 C34 H34D 111.0 . . ?
C33 C34 C35 103.7(2) . . ?
C33 C34 H34C 111.0 . . ?
C33 C34 H34D 111.0 . . ?
H34C C34 H34D 109.0 . . ?


_olex2_date_sample_data_collection 2017-12-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 12.701
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 2236854'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H49 Ca N5 S'
_chemical_formula_sum            'C38 H49 Ca N5 S'
_chemical_formula_weight         647.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 S1 Ca1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.59500(10)
_cell_length_b                   17.4079(2)
_cell_length_c                   10.66230(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.7740(10)
_cell_angle_gamma                90
_cell_volume                     1850.56(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13867
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      71.7700
_cell_measurement_theta_min      4.3970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19450
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.407
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    1.00    --  -35.97 -38.00 -90.00   88
  2  ω    -55.00  33.00   1.00    1.00    --  -35.97  38.00 -90.00   88
  3  ω   -103.00 -19.00   1.00    1.00    --  -35.97 -57.00 120.00   84
  4  ω      4.00  31.00   1.00    1.00    --   35.97  86.00 128.64   27
  5  ω      6.00  75.00   1.00    1.00    --   35.97 -99.00 -90.00   69
  6  ω      8.00  42.00   1.00    1.00    --   35.97  79.00  16.60   34
  7  ω      7.00 107.00   1.00    1.00    --   35.97  19.00-180.00  100
  8  ω     17.00 105.00   1.00    1.00    --   35.97  38.00  60.00   88
  9  ω      3.00  30.00   1.00    1.00    --   35.97  88.00-151.22   27
 10  ω    -31.00  53.00   1.00    1.00    --   35.97 -57.00   0.00   84
 11  ω      3.00  30.00   1.00    1.00    --   35.97  89.00  84.04   27
 12  ω     38.00 109.00   1.00    2.23    --  107.97-112.00 -90.00   71
 13  ω    103.00 176.00   1.00    2.23    --  107.97  77.00  30.00   73
 14  ω     38.00 129.00   1.00    2.23    --  107.97 -30.00   0.00   91
 15  ω     40.00 125.00   1.00    2.23    --  107.97 -45.00  90.00   85
 16  ω     40.00 125.00   1.00    2.23    --  107.97 -45.00 -60.00   85
 17  ω     39.00 106.00   1.00    2.23    --  107.97 -95.00 -60.00   67
 18  ω     40.00 125.00   1.00    2.23    --  107.97 -45.00-150.00   85
 19  ω     39.00 106.00   1.00    2.23    --  107.97 -95.00  90.00   67
 20  ω     39.00 106.00   1.00    2.23    --  107.97 -95.00  30.00   67
 21  ω     38.00 109.00   1.00    2.23    --  107.97-112.00-150.00   71
 22  ω     40.00 135.00   1.00    2.23    --  107.97 -77.00  90.00   95
 23  ω    103.00 176.00   1.00    2.23    --  107.97  77.00   0.00   73
 24  ω     38.00 109.00   1.00    2.23    --  107.97-112.00   0.00   71
 25  ω     39.00 177.00   1.00    2.23    --  107.97   0.00   0.00  138
 26  ω    -88.00  -7.00   1.00    1.00    --  -35.97 126.00 -90.00   81
 27  ω    -55.00  33.00   1.00    1.00    --  -35.97  38.00  90.00   88
 28  ω    -88.00  -7.00   1.00    1.00    --  -35.97 126.00  60.00   81
 29  ω     19.00 103.00   1.00    1.00    --   35.97  57.00-120.00   84
 30  ω    -31.00  53.00   1.00    1.00    --   35.97 -57.00 150.00   84
 31  ω      2.00  29.00   1.00    1.00    --   35.97  90.00 -45.74   27
 32  ω      9.00  42.00   1.00    1.00    --   35.97  78.00-108.11   33
 33  ω     70.00 178.00   1.00    2.23    --  107.97  15.00-180.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401163000
_diffrn_orient_matrix_UB_12      -0.0771477000
_diffrn_orient_matrix_UB_13      -0.0466132000
_diffrn_orient_matrix_UB_21      -0.0859597000
_diffrn_orient_matrix_UB_22      0.0192586000
_diffrn_orient_matrix_UB_23      -0.1447515000
_diffrn_orient_matrix_UB_31      0.1219476000
_diffrn_orient_matrix_UB_32      0.0389136000
_diffrn_orient_matrix_UB_33      -0.0209217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                6225
_reflns_number_total             6373
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.007(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0853P)²+0.9376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C36 \\sim C37A-C36
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C37 \\sim C37A \\sim C36: within 1.7A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
C29 \\sim C31 \\sim C30: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C36(H36), C36(H36A), C29(H29)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C34(H34), C8(H8), C11(H11), C7(H7), C32(H32), C14(H14), C17(H17),
 C9(H9), C33(H33), C10(H10), C6(H6), C15(H15), C16(H16), C3(H3), C5(H5), C4(H4)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C38(H38A,H38B,
 H38C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C37(H37A,
 H37B,H37C), C37A(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.61191(7) 0.53110(4) 0.53013(7) 0.0265(2) Uani 1 1 d . . . . .
S1 S 0.51046(11) 0.59556(6) 0.71374(11) 0.0358(3) Uani 1 1 d . . . . .
N5 N 0.8511(3) 0.54803(18) 0.6431(3) 0.0275(7) Uani 1 1 d . . . . .
N1 N 0.4770(4) 0.4088(2) 0.5221(4) 0.0363(8) Uani 1 1 d . . . . .
N2 N 0.6510(4) 0.4217(2) 0.3879(4) 0.0378(9) Uani 1 1 d . . . . .
N4 N 0.6678(4) 0.6193(2) 0.3832(4) 0.0369(9) Uani 1 1 d . . . . .
N3 N 0.3919(4) 0.5721(2) 0.3489(4) 0.0412(9) Uani 1 1 d . . . . .
C12 C 0.4809(5) 0.3506(3) 0.4404(5) 0.0425(7) Uani 1 1 d . U . . .
C25 C 0.9405(4) 0.5703(2) 0.5881(4) 0.0331(9) Uani 1 1 d . . . . .
C13 C 0.5886(6) 0.3536(3) 0.3819(5) 0.0448(7) Uani 1 1 d . U . . .
C28 C 0.9339(5) 0.5814(3) 0.8819(5) 0.0398(11) Uani 1 1 d . . . . .
C27 C 0.8991(4) 0.5256(3) 0.7804(4) 0.0304(8) Uani 1 1 d . . . . .
C35 C 0.9045(4) 0.4468(3) 0.8153(5) 0.0366(10) Uani 1 1 d . . . . .
C24 C 0.9093(5) 0.6039(3) 0.4618(5) 0.0372(10) Uani 1 1 d . . . . .
H24 H 0.984285 0.611502 0.433532 0.045 Uiso 1 1 calc R . . . .
C34 C 0.9454(5) 0.4263(3) 0.9493(5) 0.0470(12) Uani 1 1 d . . . . .
H34 H 0.949054 0.373455 0.972691 0.056 Uiso 1 1 calc R . . . .
C22 C 0.7852(5) 0.6287(3) 0.3687(4) 0.0373(10) Uani 1 1 d . . . . .
C2 C 0.5153(5) 0.4903(3) 0.9125(4) 0.0412(10) Uani 1 1 d . . . . .
C8 C 0.3803(5) 0.4071(3) 0.5781(5) 0.0457(8) Uani 1 1 d . U . . .
H8 H 0.377852 0.447340 0.637377 0.055 Uiso 1 1 calc R . . . .
C11 C 0.3876(5) 0.2910(3) 0.4116(5) 0.0451(7) Uani 1 1 d . U . . .
H11 H 0.391791 0.250781 0.352941 0.054 Uiso 1 1 calc R . . . .
C36 C 0.8692(6) 0.3854(3) 0.7082(6) 0.0494(11) Uani 1 1 d D U . . .
H36 H 0.828797 0.407897 0.617047 0.059 Uiso 0.460(13) 1 calc R . P A 1
H36A H 0.804003 0.412667 0.630669 0.059 Uiso 0.540(13) 1 calc R . P A 2
C7 C 0.3881(5) 0.4926(4) 0.9184(6) 0.0530(13) Uani 1 1 d . . . . .
H7 H 0.341649 0.540215 0.906338 0.064 Uiso 1 1 calc R . . . .
C32 C 0.9745(5) 0.5572(3) 1.0147(5) 0.0482(13) Uani 1 1 d . . . . .
H32 H 0.998495 0.594685 1.083598 0.058 Uiso 1 1 calc R . . . .
C18 C 0.3612(5) 0.5228(4) 0.2314(5) 0.0515(12) Uani 1 1 d . . . . .
H18A H 0.441159 0.517512 0.205597 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.288522 0.545870 0.157766 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.333201 0.472098 0.252003 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.6268(6) 0.2891(3) 0.3268(6) 0.0513(8) Uani 1 1 d . U . . .
H14 H 0.582905 0.241348 0.324973 0.062 Uiso 1 1 calc R . . . .
C17 C 0.7487(6) 0.4270(3) 0.3359(6) 0.0561(9) Uani 1 1 d . U . . .
H17 H 0.791079 0.475271 0.338031 0.067 Uiso 1 1 calc R . . . .
C9 C 0.2851(6) 0.3501(3) 0.5538(6) 0.0475(7) Uani 1 1 d . U . . .
H9 H 0.218039 0.351389 0.594594 0.057 Uiso 1 1 calc R . . . .
C26 C 1.0901(5) 0.5598(3) 0.6614(6) 0.0485(12) Uani 1 1 d . . . . .
H26A H 1.134589 0.609979 0.675040 0.073 Uiso 1 1 calc GR . . . .
H26B H 1.128125 0.527041 0.608404 0.073 Uiso 1 1 calc GR . . . .
H26C H 1.103902 0.535536 0.747985 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.7962(7) 0.6687(4) 0.2465(6) 0.0575(15) Uani 1 1 d . . . . .
H23A H 0.743196 0.640719 0.166280 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.890359 0.670019 0.251845 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.762196 0.721358 0.242516 0.086 Uiso 1 1 calc GR . . . .
C33 C 0.9806(5) 0.4807(4) 1.0483(5) 0.0504(13) Uani 1 1 d . . . . .
H33 H 1.008867 0.465671 1.139280 0.060 Uiso 1 1 calc R . . . .
C20 C 0.4274(6) 0.6502(3) 0.3182(6) 0.0515(13) Uani 1 1 d . . . . .
C1 C 0.5813(6) 0.5623(4) 0.8863(5) 0.0503(13) Uani 1 1 d . . . . .
H1A H 0.678311 0.552468 0.907486 0.060 Uiso 1 1 calc R . . . .
H1B H 0.571509 0.603446 0.946441 0.060 Uiso 1 1 calc R . . . .
C10 C 0.2889(5) 0.2911(3) 0.4693(5) 0.0478(7) Uani 1 1 d . U . . .
H10 H 0.224464 0.250992 0.450869 0.057 Uiso 1 1 calc R . . . .
C6 C 0.3264(8) 0.4269(6) 0.9415(7) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.238423 0.429400 0.946002 0.091 Uiso 1 1 calc R . . . .
C29 C 0.9328(8) 0.6663(3) 0.8517(6) 0.0630(17) Uani 1 1 d . U . . .
H29 H 0.904282 0.673404 0.752923 0.076 Uiso 1 1 calc R . . . .
C38 C 0.7860(8) 0.3203(4) 0.7310(8) 0.078(2) Uani 1 1 d . . . . .
H38A H 0.839983 0.289830 0.807695 0.117 Uiso 1 1 calc GR . . . .
H38B H 0.756010 0.287593 0.651604 0.117 Uiso 1 1 calc GR . . . .
H38C H 0.707674 0.341113 0.748710 0.117 Uiso 1 1 calc GR . . . .
C30 C 0.8375(6) 0.7108(3) 0.9042(6) 0.0574(14) Uani 1 1 d . U . . .
H30A H 0.748214 0.687282 0.871018 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.831838 0.764184 0.873649 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.870950 0.709590 1.001886 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.7279(7) 0.2952(3) 0.2752(6) 0.0570(8) Uani 1 1 d . U . . .
H15 H 0.754996 0.251651 0.236961 0.068 Uiso 1 1 calc R . . . .
C21 C 0.5514(6) 0.6537(4) 0.2799(6) 0.0549(14) Uani 1 1 d . . . . .
H21A H 0.534900 0.625988 0.194758 0.066 Uiso 1 1 calc R . . . .
H21B H 0.571444 0.707927 0.266162 0.066 Uiso 1 1 calc R . . . .
C16 C 0.7909(7) 0.3653(3) 0.2791(7) 0.0580(8) Uani 1 1 d . U . . .
H16 H 0.861367 0.370738 0.243594 0.070 Uiso 1 1 calc R . . . .
C19 C 0.2719(5) 0.5782(5) 0.3885(6) 0.0634(17) Uani 1 1 d . . . . .
H19A H 0.246104 0.526997 0.409345 0.095 Uiso 1 1 calc GR . . . .
H19B H 0.198086 0.600582 0.315240 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.291729 0.611165 0.467393 0.095 Uiso 1 1 calc GR . . . .
C3 C 0.5808(7) 0.4212(4) 0.9298(7) 0.0692(17) Uani 1 1 d . . . . .
H3 H 0.669221 0.418368 0.926716 0.083 Uiso 1 1 calc R . . . .
C5 C 0.3925(11) 0.3580(6) 0.9579(7) 0.092(3) Uani 1 1 d . . . . .
H5 H 0.350305 0.312548 0.973412 0.110 Uiso 1 1 calc R . . . .
C4 C 0.5171(10) 0.3546(5) 0.9520(9) 0.097(3) Uani 1 1 d . . . . .
H4 H 0.562450 0.306701 0.963027 0.116 Uiso 1 1 calc R . . . .
C31 C 1.0788(10) 0.6996(4) 0.9173(11) 0.096(3) Uani 1 1 d . U . . .
H31A H 1.100139 0.703202 1.014042 0.144 Uiso 1 1 calc GR . . . .
H31B H 1.083657 0.750753 0.880974 0.144 Uiso 1 1 calc GR . . . .
H31C H 1.143348 0.665438 0.897824 0.144 Uiso 1 1 calc GR . . . .
C37 C 1.0015(9) 0.3436(7) 0.7246(16) 0.0522(16) Uani 0.460(13) 1 d D U P A 1
H37A H 1.069776 0.381149 0.722699 0.078 Uiso 0.460(13) 1 calc GR . P A 1
H37B H 0.987678 0.306768 0.651661 0.078 Uiso 0.460(13) 1 calc GR . P A 1
H37C H 1.031591 0.316232 0.809961 0.078 Uiso 0.460(13) 1 calc GR . P A 1
H20A H 0.343(6) 0.670(3) 0.254(6) 0.045(14) Uiso 1 1 d . . . . .
H20B H 0.452(6) 0.688(4) 0.409(7) 0.061(18) Uiso 1 1 d . . . . .
C37A C 0.9814(10) 0.3635(6) 0.6539(12) 0.0515(15) Uani 0.540(13) 1 d D U P A 2
H37D H 1.009572 0.409230 0.616610 0.077 Uiso 0.540(13) 1 calc GR . P A 2
H37E H 0.948255 0.324583 0.584128 0.077 Uiso 0.540(13) 1 calc GR . P A 2
H37F H 1.057950 0.342893 0.726421 0.077 Uiso 0.540(13) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 S1 2.7698(12) . ?
Ca1 N5 2.428(3) . ?
Ca1 N1 2.550(4) . ?
Ca1 N2 2.554(4) . ?
Ca1 N4 2.406(4) . ?
Ca1 N3 2.575(4) . ?
Ca1 C20 3.199(5) . ?
S1 C1 1.830(5) . ?
N5 C25 1.330(5) . ?
N5 C27 1.432(5) . ?
N1 C12 1.345(6) . ?
N1 C8 1.349(6) . ?
N2 C13 1.348(6) . ?
N2 C17 1.333(7) . ?
N4 C22 1.315(6) . ?
N4 C21 1.474(6) . ?
N3 C18 1.461(7) . ?
N3 C20 1.475(7) . ?
N3 C19 1.473(6) . ?
C12 C13 1.475(7) . ?
C12 C11 1.394(7) . ?
C25 C24 1.400(6) . ?
C25 C26 1.523(6) . ?
C13 C14 1.388(7) . ?
C28 C27 1.407(6) . ?
C28 C32 1.399(7) . ?
C28 C29 1.512(7) . ?
C27 C35 1.417(6) . ?
C35 C34 1.391(7) . ?
C35 C36 1.517(7) . ?
C24 H24 0.9500 . ?
C24 C22 1.420(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.374(8) . ?
C22 C23 1.517(6) . ?
C2 C7 1.371(7) . ?
C2 C1 1.506(7) . ?
C2 C3 1.370(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(7) . ?
C36 H36 1.0000 . ?
C36 H36A 1.0000 . ?
C36 C38 1.505(8) . ?
C36 C37 1.536(9) . ?
C36 C37A 1.535(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.364(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33 0.9500 . ?
C20 C21 1.503(8) . ?
C20 H20A 0.99(6) . ?
C20 H20B 1.12(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.370(13) . ?
C29 H29 1.0000 . ?
C29 C30 1.522(9) . ?
C29 C31 1.577(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C16 H16 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.400(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.344(14) . ?
C4 H4 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ca1 C20 86.91(12) . . ?
N5 Ca1 S1 100.93(8) . . ?
N5 Ca1 N1 126.67(12) . . ?
N5 Ca1 N2 91.92(12) . . ?
N5 Ca1 N3 150.08(13) . . ?
N5 Ca1 C20 123.90(13) . . ?
N1 Ca1 S1 90.86(9) . . ?
N1 Ca1 N2 63.82(12) . . ?
N1 Ca1 N3 81.45(13) . . ?
N1 Ca1 C20 108.39(14) . . ?
N2 Ca1 S1 154.34(9) . . ?
N2 Ca1 N3 92.80(13) . . ?
N2 Ca1 C20 104.31(14) . . ?
N4 Ca1 S1 116.20(10) . . ?
N4 Ca1 N5 78.48(12) . . ?
N4 Ca1 N1 140.30(13) . . ?
N4 Ca1 N2 87.96(13) . . ?
N4 Ca1 N3 72.19(14) . . ?
N4 Ca1 C20 49.68(15) . . ?
N3 Ca1 S1 87.06(9) . . ?
N3 Ca1 C20 26.94(14) . . ?
C1 S1 Ca1 117.2(2) . . ?
C25 N5 Ca1 126.6(3) . . ?
C25 N5 C27 118.1(3) . . ?
C27 N5 Ca1 115.1(2) . . ?
C12 N1 Ca1 120.7(3) . . ?
C12 N1 C8 117.7(4) . . ?
C8 N1 Ca1 120.3(3) . . ?
C13 N2 Ca1 120.6(3) . . ?
C17 N2 Ca1 120.0(3) . . ?
C17 N2 C13 118.6(4) . . ?
C22 N4 Ca1 127.3(3) . . ?
C22 N4 C21 116.6(4) . . ?
C21 N4 Ca1 114.7(3) . . ?
C18 N3 Ca1 111.3(3) . . ?
C18 N3 C20 110.5(4) . . ?
C18 N3 C19 109.0(4) . . ?
C20 N3 Ca1 100.8(3) . . ?
C19 N3 Ca1 117.1(3) . . ?
C19 N3 C20 107.9(5) . . ?
N1 C12 C13 116.4(4) . . ?
N1 C12 C11 121.9(4) . . ?
C11 C12 C13 121.7(4) . . ?
N5 C25 C24 125.0(4) . . ?
N5 C25 C26 120.7(4) . . ?
C24 C25 C26 114.2(4) . . ?
N2 C13 C12 116.6(4) . . ?
N2 C13 C14 121.5(5) . . ?
C14 C13 C12 121.9(4) . . ?
C27 C28 C29 122.0(4) . . ?
C32 C28 C27 118.8(4) . . ?
C32 C28 C29 119.1(5) . . ?
C28 C27 N5 120.5(4) . . ?
C28 C27 C35 119.3(4) . . ?
C35 C27 N5 120.1(4) . . ?
C27 C35 C36 120.5(4) . . ?
C34 C35 C27 119.3(5) . . ?
C34 C35 C36 120.2(4) . . ?
C25 C24 H24 114.3 . . ?
C25 C24 C22 131.3(4) . . ?
C22 C24 H24 114.3 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.4(5) . . ?
C33 C34 H34 119.3 . . ?
N4 C22 C24 124.7(4) . . ?
N4 C22 C23 120.6(5) . . ?
C24 C22 C23 114.7(4) . . ?
C7 C2 C1 120.6(5) . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 120.7(5) . . ?
N1 C8 H8 118.3 . . ?
N1 C8 C9 123.4(5) . . ?
C9 C8 H8 118.3 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 H11 120.4 . . ?
C35 C36 H36 111.8 . . ?
C35 C36 H36A 102.3 . . ?
C35 C36 C37 105.4(7) . . ?
C35 C36 C37A 115.7(6) . . ?
C38 C36 C35 114.7(5) . . ?
C38 C36 H36 111.8 . . ?
C38 C36 H36A 102.3 . . ?
C38 C36 C37 100.8(7) . . ?
C38 C36 C37A 116.5(6) . . ?
C37 C36 H36 111.8 . . ?
C37A C36 H36A 102.3 . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C28 C32 H32 119.1 . . ?
C33 C32 C28 121.7(5) . . ?
C33 C32 H32 119.1 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
N2 C17 H17 118.6 . . ?
N2 C17 C16 122.8(5) . . ?
C16 C17 H17 118.6 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
Ca1 C20 H20A 156(3) . . ?
Ca1 C20 H20B 82(3) . . ?
N3 C20 Ca1 52.3(2) . . ?
N3 C20 C21 114.2(4) . . ?
N3 C20 H20A 104(3) . . ?
N3 C20 H20B 111(3) . . ?
C21 C20 Ca1 80.6(3) . . ?
C21 C20 H20A 118(3) . . ?
C21 C20 H20B 104(3) . . ?
H20A C20 H20B 107(5) . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
C2 C1 S1 113.0(3) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10 120.4 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.7(7) . . ?
C5 C6 H6 120.2 . . ?
C28 C29 H29 108.9 . . ?
C28 C29 C30 112.2(5) . . ?
C28 C29 C31 109.2(6) . . ?
C30 C29 H29 108.9 . . ?
C30 C29 C31 108.8(5) . . ?
C31 C29 H29 108.9 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
N4 C21 C20 111.6(4) . . ?
N4 C21 H21A 109.3 . . ?
N4 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C17 C16 C15 118.4(5) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(7) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37A H37D 109.5 . . ?
C36 C37A H37E 109.5 . . ?
C36 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 S1 C1 C2 -85.1(4) . . . . ?
Ca1 N5 C25 C24 14.7(6) . . . . ?
Ca1 N5 C25 C26 -164.8(3) . . . . ?
Ca1 N5 C27 C28 -105.5(4) . . . . ?
Ca1 N5 C27 C35 70.8(4) . . . . ?
Ca1 N1 C12 C13 13.8(6) . . . . ?
Ca1 N1 C12 C11 -165.6(4) . . . . ?
Ca1 N1 C8 C9 165.6(4) . . . . ?
Ca1 N2 C13 C12 10.6(6) . . . . ?
Ca1 N2 C13 C14 -167.6(4) . . . . ?
Ca1 N2 C17 C16 168.0(5) . . . . ?
Ca1 N4 C22 C24 -18.2(7) . . . . ?
Ca1 N4 C22 C23 162.2(4) . . . . ?
Ca1 N4 C21 C20 21.4(6) . . . . ?
Ca1 N3 C20 C21 55.0(5) . . . . ?
Ca1 C20 C21 N4 -14.7(4) . . . . ?
N5 C25 C24 C22 6.3(8) . . . . ?
N5 C27 C35 C34 -177.0(4) . . . . ?
N5 C27 C35 C36 4.4(6) . . . . ?
N1 C12 C13 N2 -15.9(7) . . . . ?
N1 C12 C13 C14 162.2(5) . . . . ?
N1 C12 C11 C10 -0.6(8) . . . . ?
N1 C8 C9 C10 0.7(9) . . . . ?
N2 C13 C14 C15 -1.3(9) . . . . ?
N2 C17 C16 C15 0.6(10) . . . . ?
N3 C20 C21 N4 -55.7(6) . . . . ?
C12 N1 C8 C9 -1.3(8) . . . . ?
C12 C13 C14 C15 -179.3(6) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
C25 N5 C27 C28 79.2(5) . . . . ?
C25 N5 C27 C35 -104.5(4) . . . . ?
C25 C24 C22 N4 -4.6(8) . . . . ?
C25 C24 C22 C23 175.1(5) . . . . ?
C13 N2 C17 C16 -1.7(9) . . . . ?
C13 C12 C11 C10 180.0(5) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C28 C27 C35 C34 -0.6(6) . . . . ?
C28 C27 C35 C36 -179.2(4) . . . . ?
C28 C32 C33 C34 -0.3(8) . . . . ?
C27 N5 C25 C24 -170.6(4) . . . . ?
C27 N5 C25 C26 9.9(6) . . . . ?
C27 C28 C32 C33 -0.3(8) . . . . ?
C27 C28 C29 C30 120.6(5) . . . . ?
C27 C28 C29 C31 -118.6(6) . . . . ?
C27 C35 C34 C33 0.0(7) . . . . ?
C27 C35 C36 C38 -138.4(5) . . . . ?
C27 C35 C36 C37 111.7(7) . . . . ?
C27 C35 C36 C37A 81.7(7) . . . . ?
C35 C34 C33 C32 0.4(8) . . . . ?
C34 C35 C36 C38 43.1(7) . . . . ?
C34 C35 C36 C37 -66.8(8) . . . . ?
C34 C35 C36 C37A -96.8(7) . . . . ?
C22 N4 C21 C20 -170.9(4) . . . . ?
C2 C7 C6 C5 -0.5(9) . . . . ?
C2 C3 C4 C5 -0.7(13) . . . . ?
C8 N1 C12 C13 -179.4(5) . . . . ?
C8 N1 C12 C11 1.2(8) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C11 C12 C13 N2 163.5(5) . . . . ?
C11 C12 C13 C14 -18.4(8) . . . . ?
C36 C35 C34 C33 178.6(5) . . . . ?
C7 C2 C1 S1 -72.5(6) . . . . ?
C7 C2 C3 C4 0.5(10) . . . . ?
C7 C6 C5 C4 0.3(11) . . . . ?
C32 C28 C27 N5 177.1(4) . . . . ?
C32 C28 C27 C35 0.7(6) . . . . ?
C32 C28 C29 C30 -61.2(7) . . . . ?
C32 C28 C29 C31 59.5(7) . . . . ?
C18 N3 C20 Ca1 -117.8(4) . . . . ?
C18 N3 C20 C21 -62.8(6) . . . . ?
C14 C15 C16 C17 0.2(10) . . . . ?
C17 N2 C13 C12 -179.8(5) . . . . ?
C17 N2 C13 C14 2.0(8) . . . . ?
C26 C25 C24 C22 -174.2(5) . . . . ?
C1 C2 C7 C6 179.6(5) . . . . ?
C1 C2 C3 C4 -179.0(7) . . . . ?
C6 C5 C4 C3 0.3(13) . . . . ?
C29 C28 C27 N5 -4.8(7) . . . . ?
C29 C28 C27 C35 178.9(5) . . . . ?
C29 C28 C32 C33 -178.5(6) . . . . ?
C21 N4 C22 C24 175.9(5) . . . . ?
C21 N4 C22 C23 -3.7(7) . . . . ?
C19 N3 C20 Ca1 123.2(4) . . . . ?
C19 N3 C20 C21 178.2(4) . . . . ?
C3 C2 C7 C6 0.1(8) . . . . ?
C3 C2 C1 S1 106.9(6) . . . . ?

_olex2_date_sample_data_collection 2022-10-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.567
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 2236855'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H49 Ca N5 Se'
_chemical_formula_sum            'C38 H49 Ca N5 Se'
_chemical_formula_weight         694.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Ca1 Se1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.5884(3)
_cell_length_b                   18.63906(18)
_cell_length_c                   19.03955(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8016.14(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    192(3)
_cell_measurement_theta_max      71.7240
_cell_measurement_theta_min      3.8480
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17326
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.882
_diffrn_reflns_theta_min         3.853
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      192(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -17.00   1.00    4.28    --  -36.22 -38.00 -90.00   86
  2  ω     33.00  84.00   1.00    4.28    --   36.22-126.00 -30.00   51
  3  ω     78.00 103.00   1.00    4.28    --   36.22   0.00-150.00   25
  4  ω    -17.00   9.00   1.00    4.28    --   36.22   0.00-150.00   26
  5  ω     42.00 105.00   1.00   17.13    --  107.97 -95.00-150.00   63
  6  ω    104.00 136.00   1.00   17.13    --  107.97  77.00-120.00   32
  7  ω    105.00 161.00   1.00   17.13    --  107.97  77.00 -30.00   56
  8  ω     96.00 175.00   1.00   17.13    --  107.97  45.00 120.00   79
  9  ω     57.00 126.00   1.00   17.13    --  107.97 -77.00   0.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012780000
_diffrn_orient_matrix_UB_12      0.0255285000
_diffrn_orient_matrix_UB_13      -0.0769580000
_diffrn_orient_matrix_UB_21      0.0675478000
_diffrn_orient_matrix_UB_22      0.0113129000
_diffrn_orient_matrix_UB_23      0.0019719000
_diffrn_orient_matrix_UB_31      0.0094180000
_diffrn_orient_matrix_UB_32      -0.0777589000
_diffrn_orient_matrix_UB_33      -0.0249689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6549
_reflns_number_total             7694
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+4.9870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3: within 1.7A with sigma of
0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C36(H36), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C16(H16), C8(H8), C14(H14), C17(H17), C11(H11), C9(H9), C15(H15),
 C10(H10), C7(H7), C6(H6), C5(H5), C4(H4), C3(H3), C32(H32), C33(H33), C34(H34)
3.d Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3)
3.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C37(H37A,H37B,
 H37C), C31(H31A,H31B,H31C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.68655(2) 0.59428(2) 0.42938(2) 0.04386(10) Uani 1 1 d . . . . .
Ca1 Ca 0.72517(2) 0.66658(2) 0.55827(2) 0.03151(11) Uani 1 1 d . . . . .
N5 N 0.66343(9) 0.62091(11) 0.65240(10) 0.0376(4) Uani 1 1 d . . . . .
N4 N 0.79270(10) 0.58847(12) 0.61737(12) 0.0455(5) Uani 1 1 d . . . . .
N1 N 0.71122(9) 0.79044(10) 0.50481(10) 0.0371(4) Uani 1 1 d . . . . .
N2 N 0.75637(10) 0.77085(10) 0.63480(10) 0.0392(4) Uani 1 1 d . . . . .
C24 C 0.74135(12) 0.57580(12) 0.72778(12) 0.0428(6) Uani 1 1 d . . . . .
H24 H 0.748865 0.565715 0.775874 0.051 Uiso 1 1 calc R . . . .
N3 N 0.82820(11) 0.67736(15) 0.49899(14) 0.0582(6) Uani 1 1 d . . . . .
C22 C 0.79102(13) 0.56913(14) 0.68420(14) 0.0455(6) Uani 1 1 d . . . . .
C12 C 0.73538(11) 0.84812(13) 0.53662(13) 0.0394(5) Uani 1 1 d . . . . .
C25 C 0.68223(12) 0.59479(13) 0.71307(13) 0.0413(5) Uani 1 1 d . . . . .
C13 C 0.75200(11) 0.83890(12) 0.61173(13) 0.0389(5) Uani 1 1 d . . . . .
C27 C 0.60092(11) 0.62638(15) 0.64009(11) 0.0421(6) Uani 1 1 d . . . . .
C16 C 0.77756(13) 0.81483(15) 0.75013(14) 0.0494(6) Uani 1 1 d . . . . .
H16 H 0.785952 0.804850 0.798040 0.059 Uiso 1 1 calc R . . . .
C8 C 0.69413(12) 0.79738(14) 0.43790(13) 0.0422(6) Uani 1 1 d . . . . .
H8 H 0.676204 0.757323 0.415546 0.051 Uiso 1 1 calc R . . . .
C14 C 0.76063(14) 0.89710(14) 0.65643(14) 0.0504(7) Uani 1 1 d . . . . .
H14 H 0.757715 0.944801 0.639196 0.061 Uiso 1 1 calc R . . . .
C17 C 0.76912(12) 0.76003(13) 0.70249(13) 0.0447(6) Uani 1 1 d . . . . .
H17 H 0.772554 0.712003 0.718683 0.054 Uiso 1 1 calc R . . . .
C28 C 0.56832(13) 0.56388(17) 0.62301(14) 0.0513(7) Uani 1 1 d . . . . .
C35 C 0.57316(12) 0.69365(16) 0.64062(13) 0.0482(6) Uani 1 1 d . . . . .
C11 C 0.74475(15) 0.91224(13) 0.50092(15) 0.0526(7) Uani 1 1 d . . . . .
H11 H 0.762577 0.951893 0.524060 0.063 Uiso 1 1 calc R . . . .
C9 C 0.70116(14) 0.85960(15) 0.39966(14) 0.0522(7) Uani 1 1 d . . . . .
H9 H 0.687883 0.862410 0.352396 0.063 Uiso 1 1 calc R . . . .
C36 C 0.60657(13) 0.76077(17) 0.66019(16) 0.0565(7) Uani 1 1 d . . . . .
H36 H 0.649274 0.751054 0.650122 0.068 Uiso 1 1 calc R . . . .
C15 C 0.77350(15) 0.88428(15) 0.72636(15) 0.0554(7) Uani 1 1 d . . . . .
H15 H 0.779503 0.923237 0.757737 0.066 Uiso 1 1 calc R . . . .
C10 C 0.72779(17) 0.91751(15) 0.43133(15) 0.0597(8) Uani 1 1 d . . . . .
H10 H 0.734441 0.960525 0.405758 0.072 Uiso 1 1 calc R . . . .
C2 C 0.57771(10) 0.67071(10) 0.39309(11) 0.0648(5) Uani 1 1 d . U . . .
C7 C 0.58404(10) 0.69050(12) 0.32310(10) 0.0679(5) Uani 1 1 d G U . . .
H7 H 0.600767 0.657820 0.290352 0.082 Uiso 1 1 calc R . . . .
C6 C 0.56590(11) 0.75810(13) 0.30103(9) 0.0775(5) Uani 1 1 d G U . . .
H6 H 0.570227 0.771621 0.253197 0.093 Uiso 1 1 calc R . . . .
C5 C 0.54142(11) 0.80591(10) 0.34895(13) 0.0815(5) Uani 1 1 d G U . . .
H5 H 0.529025 0.852109 0.333861 0.098 Uiso 1 1 calc R . . . .
C4 C 0.53509(11) 0.78612(12) 0.41893(12) 0.0795(5) Uani 1 1 d G U . . .
H4 H 0.518361 0.818796 0.451680 0.095 Uiso 1 1 calc R . . . .
C3 C 0.55323(11) 0.71852(13) 0.44100(9) 0.0709(5) Uani 1 1 d G U . . .
H3 H 0.548901 0.704995 0.488835 0.085 Uiso 1 1 calc R . . . .
C32 C 0.50828(14) 0.5719(2) 0.60681(15) 0.0625(8) Uani 1 1 d . . . . .
H32 H 0.485857 0.530463 0.595021 0.075 Uiso 1 1 calc R . . . .
C23 C 0.84511(15) 0.53635(19) 0.71927(18) 0.0665(9) Uani 1 1 d . . . . .
H23A H 0.856815 0.492829 0.693947 0.100 Uiso 1 1 calc GR . . . .
H23B H 0.835599 0.524146 0.768051 0.100 Uiso 1 1 calc GR . . . .
H23C H 0.877774 0.570940 0.718425 0.100 Uiso 1 1 calc GR . . . .
C29 C 0.59558(15) 0.48969(17) 0.62309(17) 0.0616(8) Uani 1 1 d . . . . .
H29 H 0.637679 0.494480 0.638660 0.074 Uiso 1 1 calc R . . . .
C26 C 0.63996(15) 0.5828(2) 0.77383(14) 0.0634(8) Uani 1 1 d . . . . .
H26A H 0.600285 0.599194 0.760579 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.653661 0.609856 0.814856 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.638629 0.531564 0.785320 0.095 Uiso 1 1 calc GR . . . .
C30 C 0.5956(2) 0.45522(18) 0.55037(19) 0.0755(10) Uani 1 1 d . . . . .
H30A H 0.554797 0.450125 0.533731 0.113 Uiso 1 1 calc GR . . . .
H30B H 0.614263 0.407813 0.553015 0.113 Uiso 1 1 calc GR . . . .
H30C H 0.617883 0.485594 0.517682 0.113 Uiso 1 1 calc GR . . . .
C21 C 0.84778(15) 0.5731(2) 0.57876(18) 0.0670(9) Uani 1 1 d . . . . .
H21A H 0.854611 0.520625 0.577855 0.080 Uiso 1 1 calc R . . . .
H21B H 0.881585 0.595749 0.603316 0.080 Uiso 1 1 calc R . . . .
C33 C 0.48088(14) 0.6369(2) 0.60737(16) 0.0661(9) Uani 1 1 d . . . . .
H33 H 0.440013 0.640423 0.596075 0.079 Uiso 1 1 calc R . . . .
C34 C 0.51274(13) 0.6978(2) 0.62443(15) 0.0583(8) Uani 1 1 d . . . . .
H34 H 0.493411 0.743070 0.625181 0.070 Uiso 1 1 calc R . . . .
C37 C 0.58979(19) 0.82680(19) 0.6178(2) 0.0766(10) Uani 1 1 d . . . . .
H37A H 0.591556 0.815443 0.567546 0.115 Uiso 1 1 calc GR . . . .
H37B H 0.617495 0.865824 0.628253 0.115 Uiso 1 1 calc GR . . . .
H37C H 0.549516 0.841713 0.630123 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.84448(16) 0.6013(2) 0.50379(19) 0.0656(9) Uani 1 1 d . . . . .
C1 C 0.59919(15) 0.59892(18) 0.4167(2) 0.0665(9) Uani 1 1 d . . . . .
H1A H 0.587166 0.562436 0.381734 0.080 Uiso 1 1 calc R . . . .
H1B H 0.579805 0.586718 0.461808 0.080 Uiso 1 1 calc R . . . .
C31 C 0.5642(2) 0.4390(2) 0.6745(2) 0.0970(15) Uani 1 1 d . . . . .
H31A H 0.565470 0.459417 0.721889 0.145 Uiso 1 1 calc GR . . . .
H31B H 0.584110 0.392267 0.674408 0.145 Uiso 1 1 calc GR . . . .
H31C H 0.522838 0.432790 0.660024 0.145 Uiso 1 1 calc GR . . . .
C19 C 0.87080(15) 0.7233(2) 0.5366(2) 0.0836(12) Uani 1 1 d . . . . .
H19A H 0.861076 0.773852 0.528250 0.125 Uiso 1 1 calc GR . . . .
H19B H 0.910913 0.713484 0.519510 0.125 Uiso 1 1 calc GR . . . .
H19C H 0.868744 0.713209 0.587052 0.125 Uiso 1 1 calc GR . . . .
C18 C 0.82807(16) 0.6982(3) 0.42452(19) 0.0802(12) Uani 1 1 d . . . . .
H18A H 0.799051 0.669142 0.398978 0.120 Uiso 1 1 calc GR . . . .
H18B H 0.867527 0.690429 0.404528 0.120 Uiso 1 1 calc GR . . . .
H18C H 0.817547 0.749078 0.420416 0.120 Uiso 1 1 calc GR . . . .
C38 C 0.6022(2) 0.7764(3) 0.7385(2) 0.0994(15) Uani 1 1 d . . . . .
H38A H 0.560654 0.784260 0.751255 0.149 Uiso 1 1 calc GR . . . .
H38B H 0.625233 0.819530 0.749577 0.149 Uiso 1 1 calc GR . . . .
H38C H 0.617860 0.735620 0.765088 0.149 Uiso 1 1 calc GR . . . .
H20A H 0.8823(19) 0.591(2) 0.480(2) 0.086(12) Uiso 1 1 d . . . . .
H20B H 0.8134(15) 0.5720(19) 0.476(2) 0.064(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Ca1 2.9324(5) . ?
Se1 C1 1.990(3) . ?
Ca1 N5 2.425(2) . ?
Ca1 N4 2.390(2) . ?
Ca1 N1 2.543(2) . ?
Ca1 N2 2.5293(19) . ?
Ca1 N3 2.595(2) . ?
Ca1 C20 3.133(3) . ?
N5 C25 1.324(3) . ?
N5 C27 1.435(3) . ?
N4 C22 1.323(3) . ?
N4 C21 1.473(4) . ?
N1 C12 1.349(3) . ?
N1 C8 1.337(3) . ?
N2 C13 1.346(3) . ?
N2 C17 1.336(3) . ?
C24 H24 0.9500 . ?
C24 C22 1.401(4) . ?
C24 C25 1.410(4) . ?
N3 C20 1.467(4) . ?
N3 C19 1.474(5) . ?
N3 C18 1.470(4) . ?
C22 C23 1.521(4) . ?
C12 C13 1.489(3) . ?
C12 C11 1.391(3) . ?
C25 C26 1.516(4) . ?
C13 C14 1.392(3) . ?
C27 C28 1.416(4) . ?
C27 C35 1.402(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C16 C15 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C17 H17 0.9500 . ?
C28 C32 1.399(4) . ?
C28 C29 1.514(5) . ?
C35 C36 1.508(4) . ?
C35 C34 1.401(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.520(5) . ?
C36 C38 1.523(5) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.493(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.361(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.526(5) . ?
C29 C31 1.535(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.523(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 H20A 0.98(4) . ?
C20 H20B 1.04(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Ca1 112.10(11) . . ?
Se1 Ca1 C20 78.49(7) . . ?
N5 Ca1 Se1 106.63(5) . . ?
N5 Ca1 N1 122.91(7) . . ?
N5 Ca1 N2 90.24(7) . . ?
N5 Ca1 N3 149.83(8) . . ?
N5 Ca1 C20 127.08(9) . . ?
N4 Ca1 Se1 107.69(6) . . ?
N4 Ca1 N5 78.77(8) . . ?
N4 Ca1 N1 145.14(8) . . ?
N4 Ca1 N2 91.09(7) . . ?
N4 Ca1 N3 71.30(8) . . ?
N4 Ca1 C20 50.98(9) . . ?
N1 Ca1 Se1 92.60(5) . . ?
N1 Ca1 N3 82.34(8) . . ?
N1 Ca1 C20 109.05(9) . . ?
N2 Ca1 Se1 156.65(5) . . ?
N2 Ca1 N1 64.37(6) . . ?
N2 Ca1 N3 86.62(8) . . ?
N2 Ca1 C20 104.43(9) . . ?
N3 Ca1 Se1 86.46(6) . . ?
N3 Ca1 C20 27.68(9) . . ?
C25 N5 Ca1 126.13(17) . . ?
C25 N5 C27 119.0(2) . . ?
C27 N5 Ca1 114.84(14) . . ?
C22 N4 Ca1 126.90(18) . . ?
C22 N4 C21 116.8(2) . . ?
C21 N4 Ca1 115.00(18) . . ?
C12 N1 Ca1 119.59(15) . . ?
C8 N1 Ca1 120.33(16) . . ?
C8 N1 C12 117.9(2) . . ?
C13 N2 Ca1 121.05(15) . . ?
C17 N2 Ca1 119.99(16) . . ?
C17 N2 C13 118.2(2) . . ?
C22 C24 H24 114.2 . . ?
C22 C24 C25 131.5(2) . . ?
C25 C24 H24 114.2 . . ?
C20 N3 Ca1 97.06(18) . . ?
C20 N3 C19 111.6(3) . . ?
C20 N3 C18 108.4(3) . . ?
C19 N3 Ca1 114.8(2) . . ?
C18 N3 Ca1 116.0(2) . . ?
C18 N3 C19 108.4(3) . . ?
N4 C22 C24 124.6(2) . . ?
N4 C22 C23 120.6(3) . . ?
C24 C22 C23 114.8(2) . . ?
N1 C12 C13 116.2(2) . . ?
N1 C12 C11 121.8(2) . . ?
C11 C12 C13 122.0(2) . . ?
N5 C25 C24 124.7(2) . . ?
N5 C25 C26 121.2(2) . . ?
C24 C25 C26 114.1(2) . . ?
N2 C13 C12 116.2(2) . . ?
N2 C13 C14 121.6(2) . . ?
C14 C13 C12 122.2(2) . . ?
C28 C27 N5 119.4(3) . . ?
C35 C27 N5 120.2(2) . . ?
C35 C27 C28 120.3(3) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(2) . . ?
N1 C8 H8 118.3 . . ?
N1 C8 C9 123.4(2) . . ?
C9 C8 H8 118.3 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
N2 C17 C16 123.5(2) . . ?
N2 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C27 C28 C29 122.7(3) . . ?
C32 C28 C27 117.9(3) . . ?
C32 C28 C29 119.5(3) . . ?
C27 C35 C36 121.3(2) . . ?
C34 C35 C27 118.9(3) . . ?
C34 C35 C36 119.7(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 H11 120.4 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C35 C36 H36 106.6 . . ?
C35 C36 C37 114.6(3) . . ?
C35 C36 C38 111.6(3) . . ?
C37 C36 H36 106.6 . . ?
C37 C36 C38 110.4(3) . . ?
C38 C36 H36 106.6 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.5 . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 119.6(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C28 C32 H32 118.9 . . ?
C33 C32 C28 122.3(3) . . ?
C33 C32 H32 118.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C29 H29 107.8 . . ?
C28 C29 C30 112.6(3) . . ?
C28 C29 C31 112.1(3) . . ?
C30 C29 H29 107.8 . . ?
C30 C29 C31 108.6(3) . . ?
C31 C29 H29 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
N4 C21 C20 111.0(3) . . ?
H21A C21 H21B 108.0 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Ca1 C20 H20A 167(2) . . ?
Ca1 C20 H20B 78.1(19) . . ?
N3 C20 Ca1 55.26(14) . . ?
N3 C20 C21 113.9(3) . . ?
N3 C20 H20A 112(2) . . ?
N3 C20 H20B 108(2) . . ?
C21 C20 Ca1 82.30(17) . . ?
C21 C20 H20A 108(2) . . ?
C21 C20 H20B 110(2) . . ?
H20A C20 H20B 105(3) . . ?
Se1 C1 H1A 108.9 . . ?
Se1 C1 H1B 108.9 . . ?
C2 C1 Se1 113.44(19) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 N5 C25 C24 -13.4(4) . . . . ?
Ca1 N5 C25 C26 166.6(2) . . . . ?
Ca1 N5 C27 C28 105.5(2) . . . . ?
Ca1 N5 C27 C35 -70.5(2) . . . . ?
Ca1 N4 C22 C24 17.5(4) . . . . ?
Ca1 N4 C22 C23 -163.2(2) . . . . ?
Ca1 N4 C21 C20 -9.3(4) . . . . ?
Ca1 N1 C12 C13 -18.8(3) . . . . ?
Ca1 N1 C12 C11 160.5(2) . . . . ?
Ca1 N1 C8 C9 -161.4(2) . . . . ?
Ca1 N2 C13 C12 -7.5(3) . . . . ?
Ca1 N2 C13 C14 170.4(2) . . . . ?
Ca1 N2 C17 C16 -169.7(2) . . . . ?
Ca1 N3 C20 C21 -61.0(3) . . . . ?
N5 C27 C28 C32 -175.9(2) . . . . ?
N5 C27 C28 C29 5.4(4) . . . . ?
N5 C27 C35 C36 -5.4(4) . . . . ?
N5 C27 C35 C34 176.3(2) . . . . ?
N4 C21 C20 Ca1 6.5(3) . . . . ?
N4 C21 C20 N3 53.0(4) . . . . ?
N1 C12 C13 N2 17.2(3) . . . . ?
N1 C12 C13 C14 -160.7(3) . . . . ?
N1 C12 C11 C10 1.3(5) . . . . ?
N1 C8 C9 C10 0.9(5) . . . . ?
N2 C13 C14 C15 -0.6(5) . . . . ?
C22 N4 C21 C20 -177.3(3) . . . . ?
C22 C24 C25 N5 -10.3(4) . . . . ?
C22 C24 C25 C26 169.7(3) . . . . ?
C12 N1 C8 C9 1.5(4) . . . . ?
C12 C13 C14 C15 177.2(3) . . . . ?
C12 C11 C10 C9 1.1(5) . . . . ?
C25 N5 C27 C28 -76.9(3) . . . . ?
C25 N5 C27 C35 107.1(3) . . . . ?
C25 C24 C22 N4 8.3(5) . . . . ?
C25 C24 C22 C23 -171.2(3) . . . . ?
C13 N2 C17 C16 0.5(4) . . . . ?
C13 C12 C11 C10 -179.4(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C27 N5 C25 C24 169.3(2) . . . . ?
C27 N5 C25 C26 -10.7(4) . . . . ?
C27 C28 C32 C33 -0.3(4) . . . . ?
C27 C28 C29 C30 -116.5(3) . . . . ?
C27 C28 C29 C31 120.7(3) . . . . ?
C27 C35 C36 C37 142.4(3) . . . . ?
C27 C35 C36 C38 -91.2(4) . . . . ?
C27 C35 C34 C33 -0.7(4) . . . . ?
C8 N1 C12 C13 178.1(2) . . . . ?
C8 N1 C12 C11 -2.6(4) . . . . ?
C8 C9 C10 C11 -2.2(5) . . . . ?
C17 N2 C13 C12 -177.7(2) . . . . ?
C17 N2 C13 C14 0.3(4) . . . . ?
C17 C16 C15 C14 0.7(5) . . . . ?
C28 C27 C35 C36 178.6(2) . . . . ?
C28 C27 C35 C34 0.4(4) . . . . ?
C28 C32 C33 C34 0.0(5) . . . . ?
C35 C27 C28 C32 0.1(4) . . . . ?
C35 C27 C28 C29 -178.7(2) . . . . ?
C11 C12 C13 N2 -162.1(3) . . . . ?
C11 C12 C13 C14 20.0(4) . . . . ?
C36 C35 C34 C33 -179.0(3) . . . . ?
C15 C16 C17 N2 -1.0(5) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 Se1 77.6(3) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 Se1 -100.3(2) . . . . ?
C32 C28 C29 C30 64.7(4) . . . . ?
C32 C28 C29 C31 -58.1(4) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C29 C28 C32 C33 178.5(3) . . . . ?
C21 N4 C22 C24 -176.2(3) . . . . ?
C21 N4 C22 C23 3.2(4) . . . . ?
C34 C35 C36 C37 -39.4(4) . . . . ?
C34 C35 C36 C38 87.1(4) . . . . ?
C1 C2 C7 C6 -178.0(2) . . . . ?
C1 C2 C3 C4 177.9(2) . . . . ?
C19 N3 C20 Ca1 120.2(3) . . . . ?
C19 N3 C20 C21 59.2(4) . . . . ?
C18 N3 C20 Ca1 -120.4(3) . . . . ?
C18 N3 C20 C21 178.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.002 516.9 104.6 ?
2 0.500 0.000 -0.949 516.9 104.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 2236856'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H62 Br2 Ca2 N4 O4'
_chemical_formula_sum            'C86 H62 Br2 Ca2 N4 O4'
_chemical_formula_weight         1455.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 Ca1 O1 Br1 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1141(4)
_cell_length_b                   12.0745(3)
_cell_length_c                   14.6995(5)
_cell_angle_alpha                78.371(2)
_cell_angle_beta                 70.616(3)
_cell_angle_gamma                68.461(3)
_cell_volume                     1723.70(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12175
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      71.6360
_cell_measurement_theta_min      4.4490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19188
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.789
_diffrn_reflns_theta_min         3.952
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    1.08    --  -35.97  57.00 -90.00   84
  2  ω   -103.00 -19.00   1.00    1.08    --  -35.97 -57.00 150.00   84
  3  ω    -53.00  31.00   1.00    1.08    --  -35.97  57.00 -30.00   84
  4  ω    -35.00  65.00   1.00    1.08    --   35.97 -19.00 -30.00  100
  5  ω     28.00  90.00   1.00    1.08    --   35.97-126.00-150.00   62
  6  ω     28.00  90.00   1.00    1.08    --   35.97-126.00 120.00   62
  7  ω     17.00 105.00   1.00    1.08    --   35.97  38.00 150.00   88
  8  ω      6.00  75.00   1.00    1.08    --   35.97 -99.00 -30.00   69
  9  ω     38.00 109.00   1.00    4.34    --  107.97-112.00 -30.00   71
 10  ω     40.00 125.00   1.00    4.34    --  107.97 -45.00-150.00   85
 11  ω    103.00 176.00   1.00    4.34    --  107.97  77.00-120.00   73
 12  ω     38.00 109.00   1.00    4.34    --  107.97-112.00 150.00   71
 13  ω     40.00 135.00   1.00    4.34    --  107.97 -77.00 150.00   95
 14  ω    101.00 176.00   1.00    4.34    --  107.97  84.00   8.00   75
 15  ω     38.00 109.00   1.00    4.34    --  107.97-112.00 120.00   71
 16  ω     38.00 129.00   1.00    4.34    --  107.97 -30.00 -60.00   91
 17  ω     40.00 135.00   1.00    4.34    --  107.97 -77.00 -30.00   95
 18  ω     38.00 109.00   1.00    4.34    --  107.97-112.00   0.00   71
 19  ω     38.00 109.00   1.00    4.34    --  107.97-112.00-120.00   71
 20  ω     40.00 125.00   1.00    4.34    --  107.97 -45.00  90.00   85
 21  ω     91.00 176.00   1.00    4.34    --  107.97  45.00  60.00   85
 22  ω     39.00 177.00   1.00    4.34    --  107.97   0.00-150.00  138
 23  ω     90.00 175.00   1.00    4.34    --  107.97  61.00 120.00   85
 24  ω     38.00 109.00   1.00    4.34    --  107.97-112.00  90.00   71
 25  ω   -103.00 -19.00   1.00    1.08    --  -35.97 -57.00 -30.00   84
 26  ω   -103.00 -19.00   1.00    1.08    --  -35.97 -57.00  30.00   84
 27  ω   -103.00 -19.00   1.00    1.08    --  -35.97 -57.00-120.00   84
 28  ω     19.00 103.00   1.00    1.08    --   35.97  57.00   0.00   84
 29  ω    -33.00  55.00   1.00    1.08    --   35.97 -38.00  90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0982969000
_diffrn_orient_matrix_UB_12      0.0265155000
_diffrn_orient_matrix_UB_13      -0.0608750000
_diffrn_orient_matrix_UB_21      -0.0791221000
_diffrn_orient_matrix_UB_22      -0.0743663000
_diffrn_orient_matrix_UB_23      0.0771676000
_diffrn_orient_matrix_UB_31      -0.0906572000
_diffrn_orient_matrix_UB_32      0.1128632000
_diffrn_orient_matrix_UB_33      0.0527784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6135
_reflns_number_total             6652
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.4580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C17(H17), C10(H10), C34(H34), C35(H35), C37(H37), C8(H8), C36(H36),
 C4(H4), C18(H18), C20(H20), C40(H40), C32(H32), C42(H42), C7(H7), C5(H5),
 C19(H19), C41(H41), C6(H6), C13(H13), C31(H31), C23(H23), C11(H11), C29(H29),
 C26(H26), C30(H30), C12(H12), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.22894(2) 0.66777(2) 0.86603(2) 0.03894(7) Uani 1 1 d . . . . .
Ca1 Ca 0.46752(3) 0.63204(3) 0.91929(2) 0.02526(8) Uani 1 1 d . . . . .
O1 O 0.60957(10) 0.43949(9) 0.92262(7) 0.0267(2) Uani 1 1 d . . . . .
O2 O 0.57153(15) 0.68522(12) 0.75593(9) 0.0483(3) Uani 1 1 d . . . . .
N2 N 0.63275(13) 0.71112(12) 0.94722(10) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.41359(14) 0.86464(12) 0.89620(10) 0.0320(3) Uani 1 1 d . . . . .
C9 C 0.65475(17) 0.40715(14) 0.75395(11) 0.0302(3) Uani 1 1 d . . . . .
C16 C 0.84082(16) 0.38425(13) 0.80762(12) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.69916(15) 0.37217(13) 0.84619(11) 0.0267(3) Uani 1 1 d . . . . .
C39 C 0.63523(16) 0.82255(14) 0.91295(12) 0.0307(3) Uani 1 1 d . . . . .
C38 C 0.51010(16) 0.90925(14) 0.89144(12) 0.0312(3) Uani 1 1 d . . . . .
C15 C 0.87577(16) 0.40759(14) 0.70684(12) 0.0322(3) Uani 1 1 d . . . . .
C14 C 0.75979(17) 0.42353(15) 0.67390(12) 0.0340(3) Uani 1 1 d . . . . .
C3 C 0.81084(17) 0.14700(14) 0.80901(12) 0.0324(3) Uani 1 1 d . . . . .
C43 C 0.74347(18) 0.63075(15) 0.96789(14) 0.0370(4) Uani 1 1 d . . . . .
H43 H 0.742087 0.552139 0.992855 0.044 Uiso 1 1 calc R . . . .
C17 C 0.93231(17) 0.36880(15) 0.85786(13) 0.0360(4) Uani 1 1 d . . . . .
H17 H 0.909271 0.352281 0.926277 0.043 Uiso 1 1 calc R . . . .
C10 C 0.53031(18) 0.42223(18) 0.74451(13) 0.0406(4) Uani 1 1 d . . . . .
H10 H 0.459249 0.411479 0.799453 0.049 Uiso 1 1 calc R . . . .
C34 C 0.30005(18) 0.94062(16) 0.87714(14) 0.0407(4) Uani 1 1 d . . . . .
H34 H 0.231237 0.909486 0.881089 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7531(2) 0.73877(17) 0.63334(14) 0.0449(4) Uani 1 1 d . . . . .
C35 C 0.27727(19) 1.06133(17) 0.85214(16) 0.0448(4) Uani 1 1 d . . . . .
H35 H 0.195418 1.111720 0.838589 0.054 Uiso 1 1 calc R . . . .
C2 C 0.71505(17) 0.23776(14) 0.87925(12) 0.0314(3) Uani 1 1 d . . . . .
H2A H 0.744401 0.217008 0.938926 0.038 Uiso 1 1 calc R . . . .
H2B H 0.624792 0.228859 0.896927 0.038 Uiso 1 1 calc R . . . .
C37 C 0.49330(19) 1.03041(16) 0.86765(16) 0.0432(4) Uani 1 1 d . . . . .
H37 H 0.562288 1.060408 0.865410 0.052 Uiso 1 1 calc R . . . .
C8 C 0.93634(19) 0.07573(16) 0.82250(14) 0.0393(4) Uani 1 1 d . . . . .
H8 H 0.961376 0.087089 0.874900 0.047 Uiso 1 1 calc R . . . .
C36 C 0.3760(2) 1.10697(16) 0.84730(17) 0.0490(5) Uani 1 1 d . . . . .
H36 H 0.363686 1.189768 0.830252 0.059 Uiso 1 1 calc R . . . .
C4 C 0.77772(19) 0.12784(15) 0.73131(13) 0.0376(4) Uani 1 1 d . . . . .
H4 H 0.693682 0.175678 0.719948 0.045 Uiso 1 1 calc R . . . .
C18 C 1.05926(18) 0.37801(17) 0.80578(15) 0.0431(4) Uani 1 1 d . . . . .
H18 H 1.122126 0.369934 0.839444 0.052 Uiso 1 1 calc R . . . .
C20 C 1.00400(19) 0.41356(17) 0.65542(14) 0.0422(4) Uani 1 1 d . . . . .
H20 H 1.028438 0.427600 0.586822 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6164(2) 0.72771(17) 0.67477(13) 0.0446(4) Uani 1 1 d . . . . .
C22 C 0.5464(2) 0.77971(19) 0.59763(14) 0.0503(5) Uani 1 1 d . . . . .
C40 C 0.74866(18) 0.85474(16) 0.89771(15) 0.0409(4) Uani 1 1 d . . . . .
H40 H 0.748105 0.933939 0.873201 0.049 Uiso 1 1 calc R . . . .
C32 C 0.8570(2) 0.70241(18) 0.67458(16) 0.0503(5) Uani 1 1 d . . . . .
H32 H 0.847050 0.665682 0.738984 0.060 Uiso 1 1 calc R . . . .
C42 C 0.85963(18) 0.65725(17) 0.95447(15) 0.0421(4) Uani 1 1 d . . . . .
H42 H 0.936129 0.597960 0.969913 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7635(2) 0.79327(18) 0.53834(14) 0.0504(5) Uani 1 1 d . . . . .
C7 C 1.0244(2) -0.01069(17) 0.76119(16) 0.0469(4) Uani 1 1 d . . . . .
H7 H 1.109416 -0.057715 0.771254 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8655(2) 0.04006(17) 0.67032(15) 0.0448(4) Uani 1 1 d . . . . .
H5 H 0.840895 0.027224 0.618264 0.054 Uiso 1 1 calc R . . . .
C19 C 1.09478(18) 0.39879(18) 0.70557(16) 0.0469(5) Uani 1 1 d . . . . .
H19 H 1.182306 0.402869 0.671259 0.056 Uiso 1 1 calc R . . . .
C27 C 0.6355(3) 0.81787(19) 0.51602(15) 0.0531(5) Uani 1 1 d . . . . .
C41 C 0.86234(19) 0.77071(17) 0.91845(16) 0.0449(4) Uani 1 1 d . . . . .
H41 H 0.941045 0.791069 0.907977 0.054 Uiso 1 1 calc R . . . .
C6 C 0.9890(2) -0.02879(18) 0.68537(16) 0.0483(5) Uani 1 1 d . . . . .
H6 H 1.049443 -0.088621 0.643366 0.058 Uiso 1 1 calc R . . . .
C13 C 0.7402(2) 0.4550(2) 0.58241(14) 0.0524(5) Uani 1 1 d . . . . .
H13 H 0.810855 0.466588 0.527431 0.063 Uiso 1 1 calc R . . . .
C31 C 0.9779(3) 0.7212(2) 0.61861(19) 0.0602(6) Uani 1 1 d . . . . .
H31 H 1.052310 0.696840 0.644658 0.072 Uiso 1 1 calc R . . . .
C23 C 0.4179(3) 0.7900(2) 0.59871(18) 0.0631(6) Uani 1 1 d . . . . .
H23 H 0.358590 0.763441 0.654627 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5111(2) 0.4534(3) 0.65316(16) 0.0645(7) Uani 1 1 d . . . . .
H11 H 0.426055 0.464119 0.645050 0.077 Uiso 1 1 calc R . . . .
C29 C 0.8831(3) 0.8131(2) 0.48376(16) 0.0595(6) Uani 1 1 d . . . . .
H29 H 0.892450 0.851283 0.419819 0.071 Uiso 1 1 calc R . . . .
C26 C 0.5955(3) 0.8675(2) 0.43295(16) 0.0678(7) Uani 1 1 d . . . . .
H26 H 0.655051 0.893232 0.376720 0.081 Uiso 1 1 calc R . . . .
C30 C 0.9893(3) 0.7756(2) 0.52501(19) 0.0647(7) Uani 1 1 d . . . . .
H30 H 1.072268 0.787669 0.487798 0.078 Uiso 1 1 calc R . . . .
C12 C 0.6157(3) 0.4691(3) 0.57336(16) 0.0730(8) Uani 1 1 d . . . . .
H12 H 0.601087 0.489938 0.511109 0.088 Uiso 1 1 calc R . . . .
C24 C 0.3783(3) 0.8408(3) 0.5147(2) 0.0774(8) Uani 1 1 d . . . . .
H24 H 0.290550 0.849308 0.513241 0.093 Uiso 1 1 calc R . . . .
C25 C 0.4655(3) 0.8788(3) 0.4338(2) 0.0791(8) Uani 1 1 d . . . . .
H25 H 0.436459 0.913428 0.377497 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ca1 2.8692(3) . ?
Ca1 Ca1 3.5659(6) 2_667 ?
Ca1 O1 2.2827(11) . ?
Ca1 O1 2.3006(10) 2_667 ?
Ca1 O2 2.3655(13) . ?
Ca1 N2 2.5295(14) . ?
Ca1 N1 2.6223(14) . ?
O1 C1 1.3948(18) . ?
O2 C21 1.217(2) . ?
N2 C39 1.345(2) . ?
N2 C43 1.342(2) . ?
N1 C38 1.343(2) . ?
N1 C34 1.339(2) . ?
C9 C1 1.523(2) . ?
C9 C14 1.397(2) . ?
C9 C10 1.377(2) . ?
C16 C1 1.538(2) . ?
C16 C15 1.398(2) . ?
C16 C17 1.385(2) . ?
C1 C2 1.559(2) . ?
C39 C38 1.490(2) . ?
C39 C40 1.388(2) . ?
C38 C37 1.391(2) . ?
C15 C14 1.459(2) . ?
C15 C20 1.395(2) . ?
C14 C13 1.388(3) . ?
C3 C2 1.507(2) . ?
C3 C8 1.400(2) . ?
C3 C4 1.393(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(3) . ?
C33 C21 1.483(3) . ?
C33 C32 1.371(3) . ?
C33 C28 1.405(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C36 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.379(3) . ?
C36 H36 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(3) . ?
C21 C22 1.491(3) . ?
C22 C27 1.399(3) . ?
C22 C23 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.373(3) . ?
C28 C27 1.476(4) . ?
C28 C29 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C19 H19 0.9500 . ?
C27 C26 1.385(3) . ?
C41 H41 0.9500 . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(4) . ?
C30 H30 0.9500 . ?
C12 H12 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ca1 Ca1 109.976(13) . 2_667 ?
O1 Ca1 Br1 115.28(3) . . ?
O1 Ca1 Br1 96.08(3) 2_667 . ?
O1 Ca1 Ca1 38.74(3) 2_667 2_667 ?
O1 Ca1 Ca1 39.10(3) . 2_667 ?
O1 Ca1 O1 77.84(4) . 2_667 ?
O1 Ca1 O2 172.91(5) 2_667 . ?
O1 Ca1 O2 95.39(4) . . ?
O1 Ca1 N2 96.43(4) 2_667 . ?
O1 Ca1 N2 92.51(4) . . ?
O1 Ca1 N1 113.29(4) 2_667 . ?
O1 Ca1 N1 153.43(4) . . ?
O2 Ca1 Br1 88.71(4) . . ?
O2 Ca1 Ca1 134.46(4) . 2_667 ?
O2 Ca1 N2 81.61(5) . . ?
O2 Ca1 N1 71.97(5) . . ?
N2 Ca1 Br1 151.38(3) . . ?
N2 Ca1 Ca1 95.75(3) . 2_667 ?
N2 Ca1 N1 63.08(4) . . ?
N1 Ca1 Br1 88.33(3) . . ?
N1 Ca1 Ca1 145.86(4) . 2_667 ?
Ca1 O1 Ca1 102.16(4) . 2_667 ?
C1 O1 Ca1 126.74(9) . 2_667 ?
C1 O1 Ca1 129.65(9) . . ?
C21 O2 Ca1 171.57(14) . . ?
C39 N2 Ca1 121.08(11) . . ?
C43 N2 Ca1 117.48(11) . . ?
C43 N2 C39 118.04(14) . . ?
C38 N1 Ca1 118.81(10) . . ?
C34 N1 Ca1 122.78(11) . . ?
C34 N1 C38 117.90(14) . . ?
C14 C9 C1 110.96(14) . . ?
C10 C9 C1 127.72(15) . . ?
C10 C9 C14 121.32(16) . . ?
C15 C16 C1 110.51(14) . . ?
C17 C16 C1 128.97(15) . . ?
C17 C16 C15 120.41(15) . . ?
O1 C1 C9 113.66(12) . . ?
O1 C1 C16 116.44(13) . . ?
O1 C1 C2 108.38(12) . . ?
C9 C1 C16 100.65(12) . . ?
C9 C1 C2 109.28(13) . . ?
C16 C1 C2 108.05(12) . . ?
N2 C39 C38 116.39(14) . . ?
N2 C39 C40 121.80(15) . . ?
C40 C39 C38 121.81(15) . . ?
N1 C38 C39 116.66(14) . . ?
N1 C38 C37 121.37(15) . . ?
C37 C38 C39 121.98(15) . . ?
C16 C15 C14 108.62(14) . . ?
C20 C15 C16 120.46(17) . . ?
C20 C15 C14 130.91(17) . . ?
C9 C14 C15 108.82(15) . . ?
C13 C14 C9 120.07(17) . . ?
C13 C14 C15 131.05(17) . . ?
C8 C3 C2 119.97(16) . . ?
C4 C3 C2 122.29(16) . . ?
C4 C3 C8 117.72(16) . . ?
N2 C43 H43 118.5 . . ?
N2 C43 C42 122.96(16) . . ?
C42 C43 H43 118.5 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.60(17) . . ?
C18 C17 H17 120.7 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.54(18) . . ?
C11 C10 H10 120.7 . . ?
N1 C34 H34 118.1 . . ?
N1 C34 C35 123.79(17) . . ?
C35 C34 H34 118.1 . . ?
C32 C33 C21 129.06(18) . . ?
C32 C33 C28 123.0(2) . . ?
C28 C33 C21 107.9(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.31(17) . . ?
C36 C35 H35 120.8 . . ?
C1 C2 H2A 107.8 . . ?
C1 C2 H2B 107.8 . . ?
C3 C2 C1 117.96(13) . . ?
C3 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
H2A C2 H2B 107.2 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.76(17) . . ?
C36 C37 H37 120.1 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.28(18) . . ?
C7 C8 H8 119.4 . . ?
C35 C36 C37 118.86(17) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.03(18) . . ?
C5 C4 H4 119.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.92(18) . . ?
C19 C18 H18 119.5 . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 119.07(18) . . ?
C19 C20 H20 120.5 . . ?
O2 C21 C33 126.2(2) . . ?
O2 C21 C22 127.6(2) . . ?
C33 C21 C22 106.20(17) . . ?
C27 C22 C21 108.3(2) . . ?
C23 C22 C21 129.6(2) . . ?
C23 C22 C27 122.1(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.49(16) . . ?
C41 C40 H40 120.3 . . ?
C33 C32 H32 121.2 . . ?
C33 C32 C31 117.7(2) . . ?
C31 C32 H32 121.2 . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.84(16) . . ?
C41 C42 H42 120.6 . . ?
C33 C28 C27 109.06(18) . . ?
C29 C28 C33 119.0(2) . . ?
C29 C28 C27 132.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 119.99(19) . . ?
C6 C7 H7 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(19) . . ?
C6 C5 H5 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.50(17) . . ?
C20 C19 H19 119.7 . . ?
C22 C27 C28 108.49(19) . . ?
C26 C27 C22 119.7(2) . . ?
C26 C27 C28 131.8(2) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.86(17) . . ?
C42 C41 H41 120.6 . . ?
C7 C6 C5 120.05(18) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C14 C13 H13 120.8 . . ?
C12 C13 C14 118.32(19) . . ?
C12 C13 H13 120.8 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.0 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.7(2) . . ?
C24 C23 H23 121.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.3(2) . . ?
C30 C29 H29 120.9 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.4(2) . . ?
C25 C26 H26 120.8 . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C1 C9 -29.68(18) . . . . ?
Ca1 O1 C1 C9 134.06(11) 2_667 . . . ?
Ca1 O1 C1 C16 -109.64(13) 2_667 . . . ?
Ca1 O1 C1 C16 86.63(15) . . . . ?
Ca1 O1 C1 C2 12.36(17) 2_667 . . . ?
Ca1 O1 C1 C2 -151.37(10) . . . . ?
Ca1 N2 C39 C38 21.7(2) . . . . ?
Ca1 N2 C39 C40 -157.81(14) . . . . ?
Ca1 N2 C43 C42 158.69(16) . . . . ?
Ca1 N1 C38 C39 -7.92(19) . . . . ?
Ca1 N1 C38 C37 172.12(14) . . . . ?
Ca1 N1 C34 C35 -171.07(16) . . . . ?
O1 C1 C2 C3 -178.29(14) . . . . ?
O2 C21 C22 C27 -180.0(2) . . . . ?
O2 C21 C22 C23 -1.4(4) . . . . ?
N2 C39 C38 N1 -8.4(2) . . . . ?
N2 C39 C38 C37 171.60(17) . . . . ?
N2 C39 C40 C41 -0.2(3) . . . . ?
N2 C43 C42 C41 0.0(3) . . . . ?
N1 C38 C37 C36 -0.7(3) . . . . ?
N1 C34 C35 C36 -0.7(3) . . . . ?
C9 C1 C2 C3 57.37(19) . . . . ?
C9 C14 C13 C12 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C16 C1 C2 C3 -51.29(19) . . . . ?
C16 C15 C14 C9 -1.43(19) . . . . ?
C16 C15 C14 C13 175.6(2) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
C1 C9 C14 C15 -3.01(19) . . . . ?
C1 C9 C14 C13 179.55(17) . . . . ?
C1 C9 C10 C11 -179.4(2) . . . . ?
C1 C16 C15 C14 5.25(18) . . . . ?
C1 C16 C15 C20 -175.43(15) . . . . ?
C1 C16 C17 C18 176.36(16) . . . . ?
C39 N2 C43 C42 -0.7(3) . . . . ?
C39 C38 C37 C36 179.30(19) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C38 N1 C34 C35 0.6(3) . . . . ?
C38 C39 C40 C41 -179.71(18) . . . . ?
C38 C37 C36 C35 0.7(3) . . . . ?
C15 C16 C1 O1 -129.91(14) . . . . ?
C15 C16 C1 C9 -6.58(16) . . . . ?
C15 C16 C1 C2 107.92(15) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C15 C14 C13 C12 -176.9(2) . . . . ?
C15 C20 C19 C18 0.1(3) . . . . ?
C14 C9 C1 O1 130.94(14) . . . . ?
C14 C9 C1 C16 5.70(17) . . . . ?
C14 C9 C1 C2 -107.86(15) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C14 C15 C20 C19 177.70(18) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C3 C8 C7 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C43 N2 C39 C38 -179.66(15) . . . . ?
C43 N2 C39 C40 0.9(3) . . . . ?
C43 C42 C41 C40 0.6(3) . . . . ?
C17 C16 C1 O1 53.9(2) . . . . ?
C17 C16 C1 C9 177.25(16) . . . . ?
C17 C16 C1 C2 -68.3(2) . . . . ?
C17 C16 C15 C14 -178.20(15) . . . . ?
C17 C16 C15 C20 1.1(2) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C10 C9 C1 O1 -49.2(2) . . . . ?
C10 C9 C1 C16 -174.41(17) . . . . ?
C10 C9 C1 C2 72.0(2) . . . . ?
C10 C9 C14 C15 177.09(16) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C34 N1 C38 C39 -179.96(16) . . . . ?
C34 N1 C38 C37 0.1(3) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C33 C21 C22 C27 0.5(2) . . . . ?
C33 C21 C22 C23 179.1(2) . . . . ?
C33 C32 C31 C30 0.3(3) . . . . ?
C33 C28 C27 C22 0.7(2) . . . . ?
C33 C28 C27 C26 -178.5(2) . . . . ?
C33 C28 C29 C30 1.3(3) . . . . ?
C2 C3 C8 C7 177.93(17) . . . . ?
C2 C3 C4 C5 -177.12(16) . . . . ?
C8 C3 C2 C1 104.89(18) . . . . ?
C8 C3 C4 C5 0.8(3) . . . . ?
C8 C7 C6 C5 0.4(3) . . . . ?
C4 C3 C2 C1 -77.2(2) . . . . ?
C4 C3 C8 C7 -0.1(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C20 C15 C14 C9 179.36(18) . . . . ?
C20 C15 C14 C13 -3.6(3) . . . . ?
C21 C33 C32 C31 178.57(19) . . . . ?
C21 C33 C28 C27 -0.3(2) . . . . ?
C21 C33 C28 C29 -179.71(18) . . . . ?
C21 C22 C27 C28 -0.7(2) . . . . ?
C21 C22 C27 C26 178.6(2) . . . . ?
C21 C22 C23 C24 -178.7(2) . . . . ?
C22 C27 C26 C25 0.5(4) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C40 C39 C38 N1 171.13(17) . . . . ?
C40 C39 C38 C37 -8.9(3) . . . . ?
C32 C33 C21 O2 1.7(3) . . . . ?
C32 C33 C21 C22 -178.75(19) . . . . ?
C32 C33 C28 C27 178.43(18) . . . . ?
C32 C33 C28 C29 -1.0(3) . . . . ?
C32 C31 C30 C29 0.1(4) . . . . ?
C28 C33 C21 O2 -179.61(19) . . . . ?
C28 C33 C21 C22 -0.1(2) . . . . ?
C28 C33 C32 C31 0.1(3) . . . . ?
C28 C27 C26 C25 179.6(2) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C27 C28 C29 C30 -177.9(2) . . . . ?
C27 C26 C25 C24 -0.6(5) . . . . ?
C23 C22 C27 C28 -179.4(2) . . . . ?
C23 C22 C27 C26 -0.2(4) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C29 C28 C27 C22 179.9(2) . . . . ?
C29 C28 C27 C26 0.8(4) . . . . ?

_olex2_date_sample_data_collection 2022-10-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.385
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound7_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2249790'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2023-03-19 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H58 Br2 Ca2 N4 O4'
_chemical_formula_sum            'C60 H58 Br2 Ca2 N4 O4'
_chemical_formula_weight         1139.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Ca1 O1 Br1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2707(2)
_cell_length_b                   12.5295(2)
_cell_length_c                   17.6850(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4230(10)
_cell_angle_gamma                90
_cell_volume                     2706.82(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7556
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      71.6760
_cell_measurement_theta_min      4.5860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.763
_diffrn_reflns_theta_min         4.205
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    4.11    --  -35.97  57.00 -30.00   84
  2  ω    -88.00  -7.00   1.00    4.11    --  -35.97 126.00-150.00   81
  3  ω   -103.00 -19.00   1.00    4.11    --  -35.97 -57.00 120.00   84
  4  ω     28.00  90.00   1.00    4.11    --   35.97-126.00-150.00   62
  5  ω    -21.00  63.00   1.00    4.11    --   35.97 -77.00-180.00   84
  6  ω      6.00  75.00   1.00    4.11    --   35.97 -99.00  30.00   69
  7  ω     40.00 125.00   1.00   16.43    --  107.97 -45.00  90.00   85
  8  ω     40.00 135.00   1.00   16.43    --  107.97 -77.00   0.00   95
  9  ω     40.00 125.00   1.00   16.43    --  107.97 -45.00  30.00   85
 10  ω    103.00 176.00   1.00   16.43    --  107.97  77.00 120.00   73
 11  ω     39.00 106.00   1.00   16.43    --  107.97 -95.00   0.00   67
 12  ω     40.00 125.00   1.00   16.43    --  107.97 -45.00-180.00   85
 13  ω     39.00 106.00   1.00   16.43    --  107.97 -95.00-120.00   67
 14  ω     91.00 176.00   1.00   16.43    --  107.97  45.00  90.00   85
 15  ω    103.00 176.00   1.00   16.43    --  107.97  77.00-180.00   73
 16  ω   -103.00 -19.00   1.00    4.11    --  -35.97 -57.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1010817000
_diffrn_orient_matrix_UB_12      -0.0717788000
_diffrn_orient_matrix_UB_13      0.0045898000
_diffrn_orient_matrix_UB_21      0.0751872000
_diffrn_orient_matrix_UB_22      -0.0936328000
_diffrn_orient_matrix_UB_23      0.0271713000
_diffrn_orient_matrix_UB_31      -0.0063882000
_diffrn_orient_matrix_UB_32      0.0345446000
_diffrn_orient_matrix_UB_33      0.0830506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4552
_reflns_number_total             5241
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.9210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C30-C29 \\sim C30-C29A \\sim C29A-C28 \\sim C29-C28 \\sim C28-C27
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C30 \\sim C29A \\sim C29 \\sim C28: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
4. Others
 Sof(H30C)=Sof(H30D)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C14(H14A,H14B), C30(H30A,H30B), C30(H30C,H30D), C28(H28A,
 H28B), C28(H28C,H28D), C29(H29A,H29B), C29A(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C3(H3), C15(H15), C26(H26), C11(H11), C23(H23), C4(H4),
 C20(H20), C18(H18), C6(H6), C5(H5), C24(H24), C9(H9), C10(H10), C25(H25),
 C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.49876(2) 0.26552(2) 0.35829(2) 0.04802(11) Uani 1 1 d . . . . .
Ca1 Ca 0.59806(4) 0.40294(4) 0.47638(2) 0.03258(12) Uani 1 1 d . . . . .
O1 O 0.55962(13) 0.57928(13) 0.46075(9) 0.0358(4) Uani 1 1 d . . . . .
O2 O 0.76840(15) 0.41258(16) 0.41673(11) 0.0465(4) Uani 1 1 d . . . . .
N1 N 0.71652(17) 0.43208(18) 0.59843(11) 0.0389(4) Uani 1 1 d . . . . .
N2 N 0.71434(18) 0.24020(18) 0.53199(12) 0.0416(5) Uani 1 1 d . . . . .
C1 C 0.6022(2) 0.6561(2) 0.41396(14) 0.0382(5) Uani 1 1 d . . . . .
C21 C 0.77586(19) 0.3557(2) 0.63624(14) 0.0402(5) Uani 1 1 d . . . . .
C22 C 0.7732(2) 0.2485(2) 0.60021(15) 0.0406(6) Uani 1 1 d . . . . .
C2 C 0.7158(2) 0.6996(2) 0.44114(15) 0.0414(5) Uani 1 1 d . . . . .
C27 C 0.8721(2) 0.4450(3) 0.45359(16) 0.0503(6) Uani 1 1 d D . . . .
H27A H 0.892353 0.400531 0.499045 0.060 Uiso 1 1 calc R . . . .
H27B H 0.870021 0.520726 0.469318 0.060 Uiso 1 1 calc R . . . .
C14 C 0.5221(2) 0.7515(2) 0.40520(17) 0.0447(6) Uani 1 1 d . . . . .
H14A H 0.452525 0.725750 0.378461 0.054 Uiso 1 1 calc R . . . .
H14B H 0.506152 0.774043 0.456664 0.054 Uiso 1 1 calc R . . . .
C13 C 0.6233(2) 0.6134(2) 0.33538(14) 0.0414(5) Uani 1 1 d . . . . .
C17 C 0.7164(2) 0.5302(2) 0.62853(15) 0.0451(6) Uani 1 1 d . . . . .
H17 H 0.673849 0.584039 0.601887 0.054 Uiso 1 1 calc R . . . .
C12 C 0.5542(2) 0.5553(3) 0.28491(16) 0.0494(6) Uani 1 1 d . . . . .
H12 H 0.482658 0.537180 0.296825 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7500(2) 0.7459(2) 0.51008(18) 0.0486(6) Uani 1 1 d . . . . .
H3 H 0.701836 0.751237 0.548944 0.058 Uiso 1 1 calc R . . . .
C7 C 0.7859(2) 0.6949(2) 0.38303(16) 0.0456(6) Uani 1 1 d . . . . .
C15 C 0.5574(3) 0.8479(3) 0.36415(18) 0.0549(7) Uani 1 1 d . . . . .
H15 H 0.590452 0.836664 0.318345 0.066 Uiso 1 1 calc R . . . .
C8 C 0.7291(2) 0.6403(2) 0.31785(16) 0.0457(6) Uani 1 1 d . . . . .
C26 C 0.7092(2) 0.1450(2) 0.49804(17) 0.0500(6) Uani 1 1 d . . . . .
H26 H 0.668656 0.139336 0.449716 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5909(3) 0.5237(3) 0.21617(17) 0.0602(8) Uani 1 1 d . . . . .
H11 H 0.544324 0.482790 0.181345 0.072 Uiso 1 1 calc R . . . .
C23 C 0.8262(2) 0.1612(3) 0.63500(17) 0.0517(7) Uani 1 1 d . . . . .
H23 H 0.867475 0.168576 0.682920 0.062 Uiso 1 1 calc R . . . .
C4 C 0.8578(3) 0.7851(3) 0.5216(2) 0.0572(8) Uani 1 1 d . . . . .
H4 H 0.883936 0.814392 0.569471 0.069 Uiso 1 1 calc R . . . .
C16 C 0.5463(3) 0.9463(3) 0.3864(2) 0.0605(8) Uani 1 1 d . . . . .
C20 C 0.8352(2) 0.3765(3) 0.70563(16) 0.0564(7) Uani 1 1 d . . . . .
H20 H 0.875723 0.321288 0.732169 0.068 Uiso 1 1 calc R . . . .
C18 C 0.7748(3) 0.5569(3) 0.69612(17) 0.0572(8) Uani 1 1 d . . . . .
H18 H 0.774060 0.627727 0.715201 0.069 Uiso 1 1 calc R . . . .
C6 C 0.8914(3) 0.7372(3) 0.3938(2) 0.0576(8) Uani 1 1 d . . . . .
H6 H 0.938276 0.735719 0.354026 0.069 Uiso 1 1 calc R . . . .
C5 C 0.9262(3) 0.7812(3) 0.4633(2) 0.0606(8) Uani 1 1 d . . . . .
H5 H 0.998185 0.809394 0.471536 0.073 Uiso 1 1 calc R . . . .
C30 C 0.7862(2) 0.3461(3) 0.35240(19) 0.0657(6) Uani 1 1 d D U . . .
H30A H 0.759862 0.382084 0.304278 0.079 Uiso 0.762(9) 1 calc R . P A 1
H30B H 0.747340 0.277173 0.355290 0.079 Uiso 0.762(9) 1 calc R . P A 1
H30C H 0.729408 0.360656 0.310095 0.079 Uiso 0.238(9) 1 calc R . P A 2
H30D H 0.781465 0.269878 0.366513 0.079 Uiso 0.238(9) 1 calc R . P A 2
C24 C 0.8180(3) 0.0634(3) 0.5991(2) 0.0626(8) Uani 1 1 d . . . . .
H24 H 0.852777 0.002471 0.622546 0.075 Uiso 1 1 calc R . . . .
C9 C 0.7651(3) 0.6094(3) 0.24863(18) 0.0573(8) Uani 1 1 d . . . . .
H9 H 0.836462 0.627611 0.236235 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6943(3) 0.5511(3) 0.19814(17) 0.0636(9) Uani 1 1 d . . . . .
H10 H 0.717377 0.530001 0.150595 0.076 Uiso 1 1 calc R . . . .
C25 C 0.7591(3) 0.0546(3) 0.52895(19) 0.0586(8) Uani 1 1 d . . . . .
H25 H 0.753273 -0.011721 0.502830 0.070 Uiso 1 1 calc R . . . .
C19 C 0.8345(3) 0.4779(3) 0.73544(18) 0.0666(9) Uani 1 1 d . . . . .
H19 H 0.874855 0.493446 0.782688 0.080 Uiso 1 1 calc R . . . .
C28 C 0.9524(3) 0.4293(3) 0.39521(16) 0.0670(7) Uani 1 1 d D U . . .
H28A H 1.027851 0.419182 0.419219 0.080 Uiso 0.762(9) 1 calc R . P A 1
H28B H 0.951003 0.489945 0.359225 0.080 Uiso 0.762(9) 1 calc R . P A 1
H28C H 0.978487 0.499560 0.378688 0.080 Uiso 0.238(9) 1 calc R . P A 2
H28D H 1.016403 0.388364 0.417700 0.080 Uiso 0.238(9) 1 calc R . P A 2
C29 C 0.9080(2) 0.3289(4) 0.3569(3) 0.0665(7) Uani 0.762(9) 1 d D U P A 1
H29A H 0.933440 0.321051 0.305735 0.080 Uiso 0.762(9) 1 calc R . P A 1
H29B H 0.929964 0.264942 0.387590 0.080 Uiso 0.762(9) 1 calc R . P A 1
C29A C 0.8979(6) 0.3700(14) 0.3279(5) 0.0664(7) Uani 0.238(9) 1 d D U P A 2
H29C H 0.937879 0.303507 0.318242 0.080 Uiso 0.238(9) 1 calc R . P A 2
H29D H 0.892749 0.414822 0.281645 0.080 Uiso 0.238(9) 1 calc R . P A 2
H16A H 0.506(4) 0.965(4) 0.440(3) 0.109(16) Uiso 1 1 d . . . . .
H16B H 0.566(4) 1.007(4) 0.355(2) 0.095(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ca1 2.8861(5) . ?
Ca1 Ca1 3.5756(9) 3_666 ?
Ca1 O1 2.2707(17) . ?
Ca1 O1 2.3315(17) 3_666 ?
Ca1 O2 2.4317(19) . ?
Ca1 N1 2.512(2) . ?
Ca1 N2 2.626(2) . ?
O1 C1 1.402(3) . ?
O2 C27 1.433(3) . ?
O2 C30 1.443(4) . ?
N1 C21 1.342(3) . ?
N1 C17 1.340(3) . ?
N2 C22 1.350(3) . ?
N2 C26 1.334(4) . ?
C1 C2 1.531(3) . ?
C1 C14 1.545(3) . ?
C1 C13 1.534(3) . ?
C21 C22 1.486(4) . ?
C21 C20 1.391(4) . ?
C22 C23 1.386(4) . ?
C2 C3 1.379(4) . ?
C2 C7 1.403(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.494(4) . ?
C13 C12 1.379(4) . ?
C13 C8 1.404(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C7 C8 1.460(4) . ?
C7 C6 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.306(5) . ?
C8 C9 1.395(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C16 H16A 1.13(5) . ?
C16 H16B 0.99(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.377(5) . ?
C5 H5 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C29 1.505(3) . ?
C30 C29A 1.505(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29 1.506(3) . ?
C28 C29A 1.505(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ca1 Ca1 109.112(19) . 3_666 ?
O1 Ca1 Br1 115.07(4) . . ?
O1 Ca1 Br1 95.13(4) 3_666 . ?
O1 Ca1 Ca1 39.64(4) . 3_666 ?
O1 Ca1 Ca1 38.41(4) 3_666 3_666 ?
O1 Ca1 O1 78.05(7) . 3_666 ?
O1 Ca1 O2 171.20(7) 3_666 . ?
O1 Ca1 O2 94.36(7) . . ?
O1 Ca1 N1 93.43(7) . . ?
O1 Ca1 N1 90.87(6) 3_666 . ?
O1 Ca1 N2 154.22(7) . . ?
O1 Ca1 N2 109.97(7) 3_666 . ?
O2 Ca1 Br1 92.13(5) . . ?
O2 Ca1 Ca1 133.84(5) . 3_666 ?
O2 Ca1 N1 85.08(7) . . ?
O2 Ca1 N2 75.06(7) . . ?
N1 Ca1 Br1 151.49(5) . . ?
N1 Ca1 Ca1 92.75(5) . 3_666 ?
N1 Ca1 N2 62.70(7) . . ?
N2 Ca1 Br1 89.14(5) . . ?
N2 Ca1 Ca1 142.61(5) . 3_666 ?
Ca1 O1 Ca1 101.95(6) . 3_666 ?
C1 O1 Ca1 126.01(14) . 3_666 ?
C1 O1 Ca1 130.95(14) . . ?
C27 O2 Ca1 125.43(15) . . ?
C27 O2 C30 109.2(2) . . ?
C30 O2 Ca1 120.90(17) . . ?
C21 N1 Ca1 124.54(17) . . ?
C17 N1 Ca1 116.89(17) . . ?
C17 N1 C21 118.5(2) . . ?
C22 N2 Ca1 120.06(17) . . ?
C26 N2 Ca1 121.64(18) . . ?
C26 N2 C22 118.0(2) . . ?
O1 C1 C2 116.0(2) . . ?
O1 C1 C14 108.7(2) . . ?
O1 C1 C13 113.5(2) . . ?
C2 C1 C14 107.9(2) . . ?
C2 C1 C13 100.5(2) . . ?
C13 C1 C14 109.8(2) . . ?
N1 C21 C22 116.3(2) . . ?
N1 C21 C20 121.3(3) . . ?
C20 C21 C22 122.4(3) . . ?
N2 C22 C21 116.1(2) . . ?
N2 C22 C23 121.6(3) . . ?
C23 C22 C21 122.2(2) . . ?
C3 C2 C1 128.2(2) . . ?
C3 C2 C7 120.6(3) . . ?
C7 C2 C1 111.0(2) . . ?
O2 C27 H27A 110.7 . . ?
O2 C27 H27B 110.7 . . ?
O2 C27 C28 105.2(2) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C1 C14 H14A 107.9 . . ?
C1 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 C1 117.6(2) . . ?
C15 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
C12 C13 C1 128.7(2) . . ?
C12 C13 C8 120.5(3) . . ?
C8 C13 C1 110.8(2) . . ?
N1 C17 H17 118.4 . . ?
N1 C17 C18 123.2(3) . . ?
C18 C17 H17 118.4 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C7 C8 108.5(2) . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 C8 130.8(3) . . ?
C14 C15 H15 117.5 . . ?
C16 C15 C14 125.0(3) . . ?
C16 C15 H15 117.5 . . ?
C13 C8 C7 108.7(2) . . ?
C9 C8 C13 120.2(3) . . ?
C9 C8 C7 130.9(3) . . ?
N2 C26 H26 118.1 . . ?
N2 C26 C25 123.8(3) . . ?
C25 C26 H26 118.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C15 C16 H16A 121(3) . . ?
C15 C16 H16B 121(3) . . ?
H16A C16 H16B 117(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(3) . . ?
C19 C18 H18 120.9 . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
O2 C30 H30A 110.7 . . ?
O2 C30 H30B 110.7 . . ?
O2 C30 H30C 109.9 . . ?
O2 C30 H30D 109.9 . . ?
O2 C30 C29 105.3(3) . . ?
O2 C30 C29A 108.7(4) . . ?
H30A C30 H30B 108.8 . . ?
H30C C30 H30D 108.3 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29A C30 H30C 109.9 . . ?
C29A C30 H30D 109.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C26 C25 C24 117.8(3) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C27 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
C27 C28 H28C 109.7 . . ?
C27 C28 H28D 109.7 . . ?
C27 C28 C29 100.7(3) . . ?
H28A C28 H28B 109.4 . . ?
H28C C28 H28D 108.2 . . ?
C29 C28 H28A 111.6 . . ?
C29 C28 H28B 111.6 . . ?
C29A C28 C27 109.6(3) . . ?
C29A C28 H28C 109.7 . . ?
C29A C28 H28D 109.7 . . ?
C30 C29 C28 102.6(3) . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.2 . . ?
C30 C29A H29C 111.2 . . ?
C30 C29A H29D 111.2 . . ?
C28 C29A C30 102.7(3) . . ?
C28 C29A H29C 111.2 . . ?
C28 C29A H29D 111.2 . . ?
H29C C29A H29D 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C1 C2 -77.1(3) . . . . ?
Ca1 O1 C1 C2 117.0(2) 3_666 . . . ?
Ca1 O1 C1 C14 161.10(16) . . . . ?
Ca1 O1 C1 C14 -4.7(3) 3_666 . . . ?
Ca1 O1 C1 C13 38.5(3) . . . . ?
Ca1 O1 C1 C13 -127.30(18) 3_666 . . . ?
Ca1 O2 C27 C28 175.7(2) . . . . ?
Ca1 O2 C30 C29 -151.1(3) . . . . ?
Ca1 O2 C30 C29A 179.8(8) . . . . ?
Ca1 N1 C21 C22 2.7(3) . . . . ?
Ca1 N1 C21 C20 -176.6(2) . . . . ?
Ca1 N1 C17 C18 178.1(2) . . . . ?
Ca1 N2 C22 C21 -5.7(3) . . . . ?
Ca1 N2 C22 C23 173.1(2) . . . . ?
Ca1 N2 C26 C25 -172.8(2) . . . . ?
O1 C1 C2 C3 -55.0(4) . . . . ?
O1 C1 C2 C7 129.6(2) . . . . ?
O1 C1 C14 C15 173.6(2) . . . . ?
O1 C1 C13 C12 49.0(4) . . . . ?
O1 C1 C13 C8 -130.6(2) . . . . ?
O2 C27 C28 C29 -37.0(4) . . . . ?
O2 C27 C28 C29A -9.5(9) . . . . ?
O2 C30 C29 C28 -29.5(5) . . . . ?
O2 C30 C29A C28 15.6(13) . . . . ?
N1 C21 C22 N2 2.2(3) . . . . ?
N1 C21 C22 C23 -176.6(2) . . . . ?
N1 C21 C20 C19 -1.2(5) . . . . ?
N1 C17 C18 C19 -1.4(5) . . . . ?
N2 C22 C23 C24 -0.3(4) . . . . ?
N2 C26 C25 C24 -0.1(5) . . . . ?
C1 C2 C3 C4 -177.0(3) . . . . ?
C1 C2 C7 C8 -5.3(3) . . . . ?
C1 C2 C7 C6 175.6(2) . . . . ?
C1 C14 C15 C16 -135.5(3) . . . . ?
C1 C13 C12 C11 -179.5(3) . . . . ?
C1 C13 C8 C7 3.4(3) . . . . ?
C1 C13 C8 C9 -179.8(2) . . . . ?
C21 N1 C17 C18 0.5(4) . . . . ?
C21 C22 C23 C24 178.4(3) . . . . ?
C21 C20 C19 C18 0.2(5) . . . . ?
C22 N2 C26 C25 0.9(5) . . . . ?
C22 C21 C20 C19 179.6(3) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C2 C1 C14 C15 47.1(3) . . . . ?
C2 C1 C13 C12 173.5(3) . . . . ?
C2 C1 C13 C8 -6.1(3) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C2 C7 C8 C13 1.2(3) . . . . ?
C2 C7 C8 C9 -175.2(3) . . . . ?
C2 C7 C6 C5 1.6(4) . . . . ?
C27 O2 C30 C29 6.3(4) . . . . ?
C27 O2 C30 C29A -22.8(8) . . . . ?
C27 C28 C29 C30 40.1(4) . . . . ?
C27 C28 C29A C30 -3.6(13) . . . . ?
C14 C1 C2 C3 67.2(3) . . . . ?
C14 C1 C2 C7 -108.2(2) . . . . ?
C14 C1 C13 C12 -73.0(3) . . . . ?
C14 C1 C13 C8 107.5(2) . . . . ?
C13 C1 C2 C3 -177.8(3) . . . . ?
C13 C1 C2 C7 6.8(3) . . . . ?
C13 C1 C14 C15 -61.6(3) . . . . ?
C13 C12 C11 C10 -0.9(5) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C17 N1 C21 C22 -179.9(2) . . . . ?
C17 N1 C21 C20 0.8(4) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C12 C13 C8 C7 -176.2(3) . . . . ?
C12 C13 C8 C9 0.6(4) . . . . ?
C12 C11 C10 C9 1.2(6) . . . . ?
C3 C2 C7 C8 178.9(2) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C7 C2 C3 C4 -2.0(4) . . . . ?
C7 C8 C9 C10 175.7(3) . . . . ?
C7 C6 C5 C4 -0.8(5) . . . . ?
C8 C13 C12 C11 0.0(4) . . . . ?
C8 C7 C6 C5 -177.2(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C26 N2 C22 C21 -179.5(2) . . . . ?
C26 N2 C22 C23 -0.7(4) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C20 C21 C22 N2 -178.5(3) . . . . ?
C20 C21 C22 C23 2.7(4) . . . . ?
C6 C7 C8 C13 -179.9(3) . . . . ?
C6 C7 C8 C9 3.8(5) . . . . ?
C30 O2 C27 C28 19.6(3) . . . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_date_sample_data_collection 2022-10-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.247
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 2236853'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H42 Ca I N5'
_chemical_formula_sum            'C31 H42 Ca I N5'
_chemical_formula_weight         651.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Ca1 I1 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9398(3)
_cell_length_b                   10.1072(4)
_cell_length_c                   17.2990(6)
_cell_angle_alpha                89.334(3)
_cell_angle_beta                 74.032(3)
_cell_angle_gamma                70.382(3)
_cell_volume                     1567.60(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14036
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.1230
_cell_measurement_theta_min      3.8600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27744
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.298
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  84.00   1.00    6.07    --   16.35  77.00  60.00   94
  2  ω    -51.00  43.00   1.00    6.07    --   16.35 -77.00 -60.00   94
  3  ω    -51.00  33.00   1.00    6.07    --   16.35 -57.00-180.00   84
  4  ω    -10.00  84.00   1.00    6.07    --   16.35  77.00 -90.00   94
  5  ω    -33.00  51.00   1.00    6.07    --  -16.50  57.00 -30.00   84
  6  ω    -43.00  51.00   1.00    6.07    --  -16.50  77.00 150.00   94
  7  ω     35.00  89.00   1.00    6.07    --   16.35 178.00 150.00   54
  8  ω    -20.00  55.00   1.00    6.07    --   16.35 -99.00  60.00   75
  9  ω     -3.00  45.00   1.00    6.07    --   16.35  38.00  30.00   48
 10  ω    -84.00   0.00   1.00    6.07    --  -16.50 -57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0753221000
_diffrn_orient_matrix_UB_12      0.0381998000
_diffrn_orient_matrix_UB_13      0.0213553000
_diffrn_orient_matrix_UB_21      0.0120603000
_diffrn_orient_matrix_UB_22      -0.0299944000
_diffrn_orient_matrix_UB_23      0.0358540000
_diffrn_orient_matrix_UB_31      0.0209547000
_diffrn_orient_matrix_UB_32      0.0568882000
_diffrn_orient_matrix_UB_33      0.0095843000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6762
_reflns_number_total             7607
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+2.5480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C1(H1), C2(H2), C10(H10), C18(H18), C17(H17), C9(H9), C16(H16),
 C4(H4), C3(H3), C8(H8), C7(H7)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.57205(2) 0.37294(2) 0.78107(2) 0.03369(7) Uani 1 1 d . . . . .
Ca1 Ca 0.32395(5) 0.66568(5) 0.79552(3) 0.01857(11) Uani 1 1 d . . . . .
N3 N 0.4245(2) 0.8058(2) 0.69499(13) 0.0211(5) Uani 1 1 d . . . . .
N4 N 0.3647(3) 0.8224(3) 0.88130(14) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.1520(2) 0.5372(2) 0.77195(15) 0.0244(5) Uani 1 1 d . . . . .
N1 N 0.0598(2) 0.8173(2) 0.80954(14) 0.0230(5) Uani 1 1 d . . . . .
N5 N 0.2162(3) 0.6253(3) 0.94702(15) 0.0307(6) Uani 1 1 d . . . . .
C26 C 0.3753(3) 0.9481(3) 0.86439(18) 0.0249(6) Uani 1 1 d . . . . .
C11 C 0.4595(3) 0.7556(3) 0.61138(16) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.0042(3) 0.6082(3) 0.78868(17) 0.0233(6) Uani 1 1 d . . . . .
C25 C 0.4051(3) 0.9951(3) 0.78741(18) 0.0257(6) Uani 1 1 d . . . . .
H25 H 0.404558 1.089244 0.787109 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7203(3) 0.6034(3) 0.61673(18) 0.0297(6) Uani 1 1 d . . . . .
H13 H 0.668577 0.603949 0.675208 0.036 Uiso 1 1 calc R . . . .
C5 C -0.0458(3) 0.7639(3) 0.80535(17) 0.0237(6) Uani 1 1 d . . . . .
C1 C 0.0207(3) 0.9572(3) 0.82271(18) 0.0272(6) Uani 1 1 d . . . . .
H1 H 0.094617 0.994643 0.826715 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6010(3) 0.6546(3) 0.57296(17) 0.0281(6) Uani 1 1 d . . . . .
C2 C -0.1220(3) 1.0497(3) 0.83073(19) 0.0322(7) Uani 1 1 d . . . . .
H2 H -0.145327 1.148452 0.839518 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2003(3) 0.3966(3) 0.75505(19) 0.0302(6) Uani 1 1 d . . . . .
H10 H 0.304273 0.346013 0.743245 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3527(3) 0.8064(3) 0.56879(17) 0.0283(6) Uani 1 1 d . . . . .
C18 C 0.3896(4) 0.7539(4) 0.48855(19) 0.0359(7) Uani 1 1 d . . . . .
H18 H 0.318510 0.787252 0.459239 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5269(4) 0.6545(4) 0.45095(19) 0.0395(8) Uani 1 1 d . . . . .
H17 H 0.549728 0.619477 0.396441 0.047 Uiso 1 1 calc R . . . .
C15 C 0.8277(4) 0.4538(4) 0.5870(2) 0.0422(8) Uani 1 1 d . . . . .
H15A H 0.770860 0.390328 0.589517 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.894338 0.422845 0.621237 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.886776 0.451859 0.531118 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.1074(4) 0.3216(3) 0.7539(2) 0.0354(7) Uani 1 1 d . . . . .
H9 H 0.146433 0.222256 0.741376 0.042 Uiso 1 1 calc R . . . .
C16 C 0.6312(4) 0.6063(3) 0.49295(19) 0.0365(7) Uani 1 1 d . . . . .
H16 H 0.725911 0.538530 0.466505 0.044 Uiso 1 1 calc R . . . .
C4 C -0.1930(3) 0.8515(3) 0.81378(19) 0.0312(7) Uani 1 1 d . . . . .
H4 H -0.266292 0.812148 0.811312 0.037 Uiso 1 1 calc R . . . .
C14 C 0.8081(4) 0.7041(4) 0.6100(2) 0.0403(8) Uani 1 1 d . . . . .
H14A H 0.848199 0.716422 0.553027 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.890486 0.664523 0.633777 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.741904 0.795621 0.638926 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.4828(4) 1.0154(3) 0.64181(19) 0.0334(7) Uani 1 1 d . . . . .
H24A H 0.534316 0.954048 0.591406 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.549967 1.058010 0.654793 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.394187 1.089845 0.635451 0.050 Uiso 1 1 calc GR . . . .
C3 C -0.2301(3) 0.9956(3) 0.8257(2) 0.0358(7) Uani 1 1 d . . . . .
H3 H -0.328873 1.056852 0.830421 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3558(4) 1.0538(3) 0.9320(2) 0.0380(8) Uani 1 1 d . . . . .
H27A H 0.258349 1.072518 0.971762 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.361817 1.141844 0.909670 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.434774 1.015069 0.958273 0.057 Uiso 1 1 calc GR . . . .
C8 C -0.0428(4) 0.3946(3) 0.7713(2) 0.0386(8) Uani 1 1 d . . . . .
H8 H -0.109619 0.346256 0.770678 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4360(3) 0.9289(3) 0.70967(17) 0.0233(6) Uani 1 1 d . . . . .
C20 C 0.1981(3) 0.9133(4) 0.60659(19) 0.0349(7) Uani 1 1 d . . . . .
H20 H 0.191831 0.942596 0.662857 0.042 Uiso 1 1 calc R . . . .
C28 C 0.3458(4) 0.7901(4) 0.96599(19) 0.0394(8) Uani 1 1 d . . . . .
H28A H 0.255240 0.862651 1.000849 0.047 Uiso 1 1 calc R . . . .
H28B H 0.432514 0.793411 0.982515 0.047 Uiso 1 1 calc R . . . .
C29 C 0.3323(4) 0.6472(4) 0.9778(2) 0.0366(7) Uani 1 1 d . . . . .
C7 C -0.0960(3) 0.5386(3) 0.7896(2) 0.0351(7) Uani 1 1 d . . . . .
H7 H -0.200013 0.589946 0.802802 0.042 Uiso 1 1 calc R . . . .
C30 C 0.0690(4) 0.7269(4) 0.9885(2) 0.0417(8) Uani 1 1 d . . . . .
H30A H 0.068146 0.822744 0.978529 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.046783 0.717032 1.046657 0.063 Uiso 1 1 calc GR . . . .
H30C H -0.006650 0.708911 0.968167 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.0791(4) 0.8467(5) 0.6115(2) 0.0491(9) Uani 1 1 d . . . . .
H21A H 0.080320 0.820572 0.556870 0.074 Uiso 1 1 calc GR . . . .
H21B H -0.019275 0.914525 0.639855 0.074 Uiso 1 1 calc GR . . . .
H21C H 0.099907 0.762205 0.640966 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.1650(4) 1.0464(4) 0.5607(2) 0.0511(10) Uani 1 1 d . . . . .
H22A H 0.239994 1.090325 0.558732 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.065761 1.113223 0.588571 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.168354 1.020517 0.505630 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.2128(4) 0.4825(4) 0.9612(2) 0.0449(9) Uani 1 1 d . . . . .
H31A H 0.136576 0.467553 0.940106 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.189105 0.472001 1.019278 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.310532 0.412803 0.933646 0.067 Uiso 1 1 calc GR . . . .
H29A H 0.428(4) 0.573(4) 0.946(2) 0.035(9) Uiso 1 1 d . . . . .
H29B H 0.314(4) 0.632(4) 1.035(2) 0.040(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ca1 3.1107(5) . ?
Ca1 N3 2.443(2) . ?
Ca1 N4 2.386(2) . ?
Ca1 N2 2.581(2) . ?
Ca1 N1 2.502(2) . ?
Ca1 N5 2.628(2) . ?
Ca1 C29 3.179(3) . ?
N3 C11 1.446(3) . ?
N3 C23 1.321(3) . ?
N4 C26 1.333(4) . ?
N4 C28 1.472(4) . ?
N2 C6 1.350(3) . ?
N2 C10 1.345(4) . ?
N1 C5 1.349(3) . ?
N1 C1 1.339(3) . ?
N5 C29 1.475(4) . ?
N5 C30 1.463(4) . ?
N5 C31 1.471(4) . ?
C26 C25 1.396(4) . ?
C26 C27 1.521(4) . ?
C11 C12 1.414(4) . ?
C11 C19 1.411(4) . ?
C6 C5 1.487(4) . ?
C6 C7 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C23 1.416(4) . ?
C13 H13 1.0000 . ?
C13 C12 1.523(4) . ?
C13 C15 1.524(4) . ?
C13 C14 1.532(4) . ?
C5 C4 1.400(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C12 C16 1.390(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(4) . ?
C19 C18 1.396(4) . ?
C19 C20 1.518(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.372(4) . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.380(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.519(4) . ?
C3 H3 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.378(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(5) . ?
C20 C22 1.540(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.502(5) . ?
C29 H29A 1.01(3) . ?
C29 H29B 0.97(4) . ?
C7 H7 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ca1 C29 79.76(7) . . ?
N3 Ca1 I1 107.64(5) . . ?
N3 Ca1 N2 122.24(8) . . ?
N3 Ca1 N1 92.97(8) . . ?
N3 Ca1 N5 150.17(8) . . ?
N3 Ca1 C29 128.24(8) . . ?
N4 Ca1 I1 107.45(6) . . ?
N4 Ca1 N3 80.14(8) . . ?
N4 Ca1 N2 147.86(8) . . ?
N4 Ca1 N1 94.61(8) . . ?
N4 Ca1 N5 70.64(8) . . ?
N4 Ca1 C29 49.99(9) . . ?
N2 Ca1 I1 88.49(5) . . ?
N2 Ca1 N5 82.84(8) . . ?
N2 Ca1 C29 108.85(8) . . ?
N1 Ca1 I1 151.82(6) . . ?
N1 Ca1 N2 63.96(7) . . ?
N1 Ca1 N5 83.77(8) . . ?
N1 Ca1 C29 102.70(9) . . ?
N5 Ca1 I1 87.19(6) . . ?
N5 Ca1 C29 27.39(8) . . ?
C11 N3 Ca1 116.24(16) . . ?
C23 N3 Ca1 126.10(18) . . ?
C23 N3 C11 117.3(2) . . ?
C26 N4 Ca1 126.19(19) . . ?
C26 N4 C28 116.5(2) . . ?
C28 N4 Ca1 116.12(18) . . ?
C6 N2 Ca1 119.40(18) . . ?
C10 N2 Ca1 122.10(18) . . ?
C10 N2 C6 117.7(2) . . ?
C5 N1 Ca1 122.77(17) . . ?
C1 N1 Ca1 118.76(18) . . ?
C1 N1 C5 118.5(2) . . ?
C29 N5 Ca1 97.57(18) . . ?
C30 N5 Ca1 114.95(19) . . ?
C30 N5 C29 110.8(3) . . ?
C30 N5 C31 108.3(3) . . ?
C31 N5 Ca1 115.27(19) . . ?
C31 N5 C29 109.5(3) . . ?
N4 C26 C25 125.6(3) . . ?
N4 C26 C27 120.0(3) . . ?
C25 C26 C27 114.4(3) . . ?
C12 C11 N3 119.5(2) . . ?
C19 C11 N3 120.1(3) . . ?
C19 C11 C12 120.3(3) . . ?
N2 C6 C5 116.6(2) . . ?
N2 C6 C7 121.4(3) . . ?
C7 C6 C5 122.0(3) . . ?
C26 C25 H25 113.9 . . ?
C26 C25 C23 132.2(3) . . ?
C23 C25 H25 113.9 . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C15 113.2(3) . . ?
C12 C13 C14 110.8(3) . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 109.7(3) . . ?
C14 C13 H13 107.6 . . ?
N1 C5 C6 116.3(2) . . ?
N1 C5 C4 121.5(3) . . ?
C4 C5 C6 122.2(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
C11 C12 C13 121.1(3) . . ?
C16 C12 C11 118.4(3) . . ?
C16 C12 C13 120.4(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C9 123.8(3) . . ?
C9 C10 H10 118.1 . . ?
C11 C19 C20 123.1(3) . . ?
C18 C19 C11 118.5(3) . . ?
C18 C19 C20 118.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.1(3) . . ?
C8 C9 H9 120.9 . . ?
C12 C16 H16 119.2 . . ?
C17 C16 C12 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
N3 C23 C25 125.2(3) . . ?
N3 C23 C24 121.6(3) . . ?
C25 C23 C24 113.2(2) . . ?
C19 C20 H20 108.0 . . ?
C19 C20 C21 110.5(3) . . ?
C19 C20 C22 112.7(3) . . ?
C21 C20 H20 108.0 . . ?
C21 C20 C22 109.5(3) . . ?
C22 C20 H20 108.0 . . ?
N4 C28 H28A 109.3 . . ?
N4 C28 H28B 109.3 . . ?
N4 C28 C29 111.5(3) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
Ca1 C29 H29A 75.4(19) . . ?
Ca1 C29 H29B 165(2) . . ?
N5 C29 Ca1 55.03(14) . . ?
N5 C29 C28 113.9(3) . . ?
N5 C29 H29A 105.0(19) . . ?
N5 C29 H29B 110(2) . . ?
C28 C29 Ca1 81.48(17) . . ?
C28 C29 H29A 109.0(19) . . ?
C28 C29 H29B 109(2) . . ?
H29A C29 H29B 109(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?


_olex2_date_sample_data_collection 2021-11-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.174
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 2236857'
loop_
_audit_author_name
_audit_author_address
'Wenshan ren  wenshan'
;southwest university
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H50 Ca N5 O, 2(C4 H8 O)'
_chemical_formula_sum            'C52 H66 Ca N5 O3'
_chemical_formula_weight         849.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Ca1 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.30148(10)
_cell_length_b                   20.12994(16)
_cell_length_c                   18.18427(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.7924(7)
_cell_angle_gamma                90
_cell_volume                     4844.12(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20931
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      71.7740
_cell_measurement_theta_min      4.5020
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36395
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.856
_diffrn_reflns_theta_min         3.998
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    1.13    --  -35.97 -38.00 -90.00   88
  2  ω   -103.00 -19.00   1.00    1.13    --  -35.97 -57.00 -60.00   84
  3  ω   -103.00 -19.00   1.00    1.13    --  -35.97 -57.00-180.00   84
  4  ω    -53.00  31.00   1.00    1.13    --  -35.97  57.00  90.00   84
  5  ω    -90.00  -3.00   1.00    1.13    --  -35.97 126.00 -90.00   87
  6  ω     24.00  90.00   1.00    1.13    --   35.97-126.00-120.00   66
  7  ω     40.00 125.00   1.00    4.52    --  107.97 -45.00-150.00   85
  8  ω     39.00 110.00   1.00    4.52    --  107.97 -95.00  30.00   71
  9  ω     40.00 125.00   1.00    4.52    --  107.97 -45.00  30.00   85
 10  ω     40.00 125.00   1.00    4.52    --  107.97 -45.00 150.00   85
 11  ω     91.00 176.00   1.00    4.52    --  107.97  45.00-180.00   85
 12  ω     57.00 150.00   1.00    4.52    --  107.97 178.00  90.00   93
 13  ω     38.00 112.00   1.00    4.52    --  107.97-112.00-150.00   74
 14  ω     90.00 175.00   1.00    4.52    --  107.97  61.00 -90.00   85
 15  ω     41.00 126.00   1.00    4.52    --  107.97 -61.00 -30.00   85
 16  ω   -103.00 -19.00   1.00    1.13    --  -35.97 -57.00  60.00   84
 17  ω   -103.00 -19.00   1.00    1.13    --  -35.97 -57.00 120.00   84
 18  ω   -103.00 -19.00   1.00    1.13    --  -35.97 -57.00   0.00   84
 19  ω    -53.00  31.00   1.00    1.13    --  -35.97  57.00-150.00   84
 20  ω     70.00 178.00   1.00    4.52    --  107.97  15.00  30.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1060110000
_diffrn_orient_matrix_UB_12      -0.0119923000
_diffrn_orient_matrix_UB_13      0.0246252000
_diffrn_orient_matrix_UB_21      0.0218864000
_diffrn_orient_matrix_UB_22      -0.0751037000
_diffrn_orient_matrix_UB_23      0.0055255000
_diffrn_orient_matrix_UB_31      0.0429084000
_diffrn_orient_matrix_UB_32      0.0087726000
_diffrn_orient_matrix_UB_33      0.0812720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8711
_reflns_number_total             9379
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9379
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+3.1950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C49 \\sim C50-C51 \\sim C51A-C50 \\sim C51-C52 \\sim C52A-C51A
 with sigma of 0.001
 O3-C52A \\sim O3-C49
 with sigma of 0.001
 C47-C48 \\sim C47-C46 \\sim C45-C46
 with sigma of 0.001
 O2-C48 \\sim O2-C45
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51 \\sim C51A \\sim C52A \\sim C52: within 1.7A with sigma
of 0.001 and sigma for terminal atoms of 0.002
C48 \\sim C47 \\sim C46 \\sim C45: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002
4. Others
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=
 Sof(H52D)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H50A)=Sof(H50B)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C33(H33), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C46(H46A,H46B), C45(H45A,H45B), C49(H49A,H49B), C48(H48A,
 H48B), C47(H47A,H47B), C52(H52A,H52B), C51(H51A,H51B), C50(H50A,H50B),
 C50(H50C,H50D), C51A(H51C,H51D), C52A(H52C,H52D)
5.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C1(H1), C29(H29), C31(H31), C13(H13), C2(H2), C22(H22), C30(H30),
 C4(H4), C3(H3), C10(H10), C19(H19), C16(H16), C14(H14), C20(H20), C7(H7),
 C15(H15), C21(H21), C9(H9), C8(H8)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C43(H43A,H43B,
 H43C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C28(H28A,H28B,H28C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.33221(2) 0.72055(2) 0.22994(2) 0.02392(11) Uani 1 1 d . . . . .
O1 O 0.17463(10) 0.70207(7) 0.25253(8) 0.0355(3) Uani 1 1 d . . . . .
N1 N 0.46626(12) 0.74739(8) 0.14672(9) 0.0304(3) Uani 1 1 d . . . . .
N3 N 0.42856(11) 0.62873(7) 0.28589(8) 0.0265(3) Uani 1 1 d . . . . .
N4 N 0.42628(12) 0.77513(8) 0.33186(9) 0.0297(3) Uani 1 1 d . . . . .
N5 N 0.29791(14) 0.84790(8) 0.22219(10) 0.0371(4) Uani 1 1 d . . . . .
N2 N 0.27253(13) 0.72580(9) 0.09389(9) 0.0361(4) Uani 1 1 d . . . . .
C18 C -0.05323(15) 0.60545(10) 0.23949(12) 0.0362(4) Uani 1 1 d . . . . .
C5 C 0.43761(16) 0.77067(9) 0.07854(11) 0.0319(4) Uani 1 1 d . . . . .
C23 C 0.05131(14) 0.61218(10) 0.23010(11) 0.0329(4) Uani 1 1 d . . . . .
C39 C 0.51462(14) 0.75679(9) 0.36448(10) 0.0291(4) Uani 1 1 d . . . . .
C36 C 0.51561(14) 0.63353(9) 0.32782(10) 0.0286(4) Uani 1 1 d . . . . .
C6 C 0.33208(16) 0.75547(10) 0.04778(11) 0.0333(4) Uani 1 1 d . . . . .
C24 C 0.39116(13) 0.56332(9) 0.26744(10) 0.0279(4) Uani 1 1 d . . . . .
C11 C 0.08454(14) 0.67838(10) 0.25167(10) 0.0302(4) Uani 1 1 d . . . . .
C17 C -0.08777(14) 0.66887(10) 0.26598(12) 0.0350(4) Uani 1 1 d . . . . .
C32 C 0.34159(15) 0.52656(10) 0.31918(11) 0.0335(4) Uani 1 1 d . . . . .
C38 C 0.55720(14) 0.69274(10) 0.35908(10) 0.0305(4) Uani 1 1 d . . . . .
H38 H 0.625328 0.689046 0.380065 0.037 Uiso 1 1 calc R . . . .
C12 C -0.00324(14) 0.71303(10) 0.27392(11) 0.0320(4) Uani 1 1 d . . . . .
C33 C 0.32476(19) 0.55457(12) 0.39482(12) 0.0437(5) Uani 1 1 d . . . . .
H33 H 0.364213 0.596765 0.401955 0.052 Uiso 1 1 calc R . . . .
C25 C 0.39936(15) 0.53705(9) 0.19657(11) 0.0328(4) Uani 1 1 d . . . . .
C1 C 0.56198(15) 0.75701(11) 0.17519(12) 0.0371(4) Uani 1 1 d . . . . .
H1 H 0.582425 0.739813 0.223021 0.044 Uiso 1 1 calc R . . . .
C29 C 0.36075(17) 0.47392(10) 0.17962(12) 0.0385(5) Uani 1 1 d . . . . .
H29 H 0.365796 0.456008 0.131805 0.046 Uiso 1 1 calc R . . . .
C42 C 0.29266(16) 0.85765(11) 0.30187(12) 0.0381(4) Uani 1 1 d . . . . .
C31 C 0.30533(17) 0.46347(10) 0.29989(13) 0.0396(5) Uani 1 1 d . . . . .
H31 H 0.273060 0.438153 0.334825 0.048 Uiso 1 1 calc R . . . .
C13 C -0.01489(16) 0.77716(11) 0.30065(13) 0.0393(5) Uani 1 1 d . . . . .
H13 H 0.040978 0.806750 0.306493 0.047 Uiso 1 1 calc R . . . .
C2 C 0.63265(17) 0.79073(12) 0.13852(13) 0.0438(5) Uani 1 1 d . . . . .
H2 H 0.700292 0.795888 0.160057 0.053 Uiso 1 1 calc R . . . .
C22 C 0.10497(16) 0.55810(11) 0.20589(13) 0.0414(5) Uani 1 1 d . . . . .
H22 H 0.174641 0.562183 0.199297 0.050 Uiso 1 1 calc R . . . .
C30 C 0.31527(17) 0.43686(10) 0.23100(13) 0.0408(5) Uani 1 1 d . . . . .
H30 H 0.291023 0.393408 0.219018 0.049 Uiso 1 1 calc R . . . .
C4 C 0.50348(19) 0.80688(12) 0.03935(12) 0.0451(5) Uani 1 1 d . . . . .
H4 H 0.481103 0.824733 -0.007838 0.054 Uiso 1 1 calc R . . . .
C37 C 0.57929(17) 0.57208(11) 0.34702(15) 0.0443(5) Uani 1 1 d . . . . .
H37A H 0.553613 0.549043 0.388765 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.649668 0.585255 0.360478 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.575645 0.542320 0.304179 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.6017(2) 0.81663(13) 0.06969(14) 0.0513(6) Uani 1 1 d . . . . .
H3 H 0.647698 0.840984 0.043376 0.062 Uiso 1 1 calc R . . . .
C41 C 0.39120(16) 0.84235(10) 0.34790(12) 0.0393(5) Uani 1 1 d . . . . .
H41A H 0.442999 0.875234 0.336973 0.047 Uiso 1 1 calc R . . . .
H41B H 0.381489 0.845841 0.401032 0.047 Uiso 1 1 calc R . . . .
C10 C 0.17792(19) 0.71021(13) 0.06749(13) 0.0476(5) Uani 1 1 d . . . . .
H10 H 0.136025 0.689053 0.099767 0.057 Uiso 1 1 calc R . . . .
C19 C -0.10204(18) 0.54520(12) 0.22494(15) 0.0491(6) Uani 1 1 d . . . . .
H19 H -0.171750 0.540531 0.231166 0.059 Uiso 1 1 calc R . . . .
C26 C 0.4519(2) 0.57479(11) 0.13915(13) 0.0470(6) Uani 1 1 d . . . . .
H26 H 0.455531 0.622479 0.154585 0.056 Uiso 1 1 calc R . . . .
C16 C -0.18179(15) 0.69031(12) 0.28326(14) 0.0448(5) Uani 1 1 d . . . . .
H16 H -0.238483 0.661406 0.277202 0.054 Uiso 1 1 calc R . . . .
C14 C -0.10915(18) 0.79722(12) 0.31863(15) 0.0482(6) Uani 1 1 d . . . . .
H14 H -0.117491 0.840695 0.337425 0.058 Uiso 1 1 calc R . . . .
C20 C -0.0477(2) 0.49195(12) 0.20122(17) 0.0567(7) Uani 1 1 d . . . . .
H20 H -0.080402 0.450501 0.191303 0.068 Uiso 1 1 calc R . . . .
C7 C 0.2964(2) 0.77005(11) -0.02498(12) 0.0434(5) Uani 1 1 d . . . . .
H7 H 0.339504 0.790863 -0.056674 0.052 Uiso 1 1 calc R . . . .
C40 C 0.57881(17) 0.80506(11) 0.41342(13) 0.0410(5) Uani 1 1 d . . . . .
H40A H 0.595570 0.843641 0.384135 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.641202 0.782944 0.433629 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.541035 0.819716 0.454058 0.062 Uiso 1 1 calc GR . . . .
C15 C -0.19194(17) 0.75426(13) 0.30942(16) 0.0508(6) Uani 1 1 d . . . . .
H15 H -0.256122 0.769165 0.321279 0.061 Uiso 1 1 calc R . . . .
C21 C 0.05503(19) 0.49859(12) 0.19171(16) 0.0526(6) Uani 1 1 d . . . . .
H21 H 0.090945 0.461563 0.175234 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1377(2) 0.72323(14) -0.00430(14) 0.0532(6) Uani 1 1 d . . . . .
H9 H 0.070207 0.711167 -0.020980 0.064 Uiso 1 1 calc R . . . .
C44 C 0.1981(2) 0.86092(13) 0.18271(15) 0.0545(6) Uani 1 1 d . . . . .
H44A H 0.201573 0.855657 0.129446 0.082 Uiso 1 1 calc GR . . . .
H44B H 0.177140 0.906359 0.193053 0.082 Uiso 1 1 calc GR . . . .
H44C H 0.148893 0.829422 0.199258 0.082 Uiso 1 1 calc GR . . . .
O3 O 0.8332(2) 0.8673(2) 0.0515(2) 0.1316(13) Uani 1 1 d D . . . .
C8 C 0.1988(2) 0.75426(13) -0.05087(12) 0.0511(6) Uani 1 1 d . . . . .
H8 H 0.173502 0.764590 -0.100280 0.061 Uiso 1 1 calc R . . . .
C43 C 0.3725(2) 0.89330(12) 0.19519(16) 0.0579(7) Uani 1 1 d . . . . .
H43A H 0.439964 0.882359 0.218784 0.087 Uiso 1 1 calc GR . . . .
H43B H 0.355646 0.939149 0.207307 0.087 Uiso 1 1 calc GR . . . .
H43C H 0.371600 0.888684 0.141481 0.087 Uiso 1 1 calc GR . . . .
C34 C 0.3616(3) 0.50707(19) 0.45796(16) 0.0733(9) Uani 1 1 d . . . . .
H34A H 0.315225 0.469227 0.458132 0.110 Uiso 1 1 calc GR . . . .
H34B H 0.363455 0.530596 0.505259 0.110 Uiso 1 1 calc GR . . . .
H34C H 0.429456 0.491073 0.450770 0.110 Uiso 1 1 calc GR . . . .
C35 C 0.2148(2) 0.57075(16) 0.39932(15) 0.0617(7) Uani 1 1 d . . . . .
H35A H 0.193161 0.604668 0.362421 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.205846 0.587564 0.448806 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.174110 0.530545 0.389650 0.093 Uiso 1 1 calc GR . . . .
C28 C 0.3949(3) 0.57186(17) 0.06263(15) 0.0729(9) Uani 1 1 d . . . . .
H28A H 0.402381 0.527549 0.041530 0.109 Uiso 1 1 calc GR . . . .
H28B H 0.422346 0.605182 0.030822 0.109 Uiso 1 1 calc GR . . . .
H28C H 0.323148 0.580956 0.066093 0.109 Uiso 1 1 calc GR . . . .
O2 O 0.7523(3) 0.9082(2) 0.5061(3) 0.1542(15) Uani 1 1 d D . . . .
C27 C 0.5591(3) 0.5506(3) 0.1360(2) 0.1090(16) Uani 1 1 d . . . . .
H27A H 0.596639 0.554782 0.185037 0.164 Uiso 1 1 calc GR . . . .
H27B H 0.592054 0.577354 0.100380 0.164 Uiso 1 1 calc GR . . . .
H27C H 0.558093 0.503887 0.120677 0.164 Uiso 1 1 calc GR . . . .
C46 C 0.9303(4) 0.9058(2) 0.5137(3) 0.1198(9) Uani 1 1 d D U . . .
H46A H 0.979667 0.924382 0.552711 0.144 Uiso 1 1 calc R . . . .
H46B H 0.963315 0.901080 0.467521 0.144 Uiso 1 1 calc R . . . .
C45 C 0.8366(3) 0.9497(3) 0.5015(3) 0.1202(10) Uani 1 1 d D U . . .
H45A H 0.838584 0.984741 0.539782 0.144 Uiso 1 1 calc R . . . .
H45B H 0.833055 0.971152 0.452358 0.144 Uiso 1 1 calc R . . . .
C49 C 0.9265(3) 0.8717(4) 0.0934(3) 0.1414(14) Uani 1 1 d D U . . .
H49A H 0.947927 0.827857 0.114078 0.170 Uiso 1 1 calc R . . . .
H49B H 0.923904 0.903756 0.134439 0.170 Uiso 1 1 calc R . . . .
C48 C 0.7837(4) 0.8579(3) 0.5570(3) 0.1199(10) Uani 1 1 d D U . . .
H48A H 0.737537 0.819234 0.551421 0.144 Uiso 1 1 calc R . . . .
H48B H 0.786209 0.874540 0.608426 0.144 Uiso 1 1 calc R . . . .
C47 C 0.8890(3) 0.8394(3) 0.5375(3) 0.1209(9) Uani 1 1 d D U . . .
H47A H 0.930923 0.821057 0.580805 0.145 Uiso 1 1 calc R . . . .
H47B H 0.885460 0.806647 0.496676 0.145 Uiso 1 1 calc R . . . .
C52 C 0.8426(4) 0.8750(7) -0.0241(4) 0.1410(14) Uani 0.689(14) 1 d D U P A 1
H52A H 0.809894 0.916918 -0.042346 0.169 Uiso 0.689(14) 1 calc R . P A 1
H52B H 0.809360 0.837627 -0.052336 0.169 Uiso 0.689(14) 1 calc R . P A 1
C51 C 0.9507(4) 0.8766(8) -0.0340(3) 0.1411(14) Uani 0.689(14) 1 d D U P A 1
H51A H 0.965837 0.910176 -0.071038 0.169 Uiso 0.689(14) 1 calc R . P A 1
H51B H 0.975023 0.832563 -0.048902 0.169 Uiso 0.689(14) 1 calc R . P A 1
C50 C 0.9952(3) 0.8949(4) 0.0405(2) 0.1420(13) Uani 1 1 d D U . . .
H50A H 1.062330 0.873861 0.051166 0.170 Uiso 0.689(14) 1 calc R . P A 1
H50B H 1.003612 0.943672 0.044206 0.170 Uiso 0.689(14) 1 calc R . P A 1
H50C H 1.043119 0.859450 0.029641 0.170 Uiso 0.311(14) 1 calc R . P A 2
H50D H 1.033872 0.934248 0.059826 0.170 Uiso 0.311(14) 1 calc R . P A 2
H42A H 0.2399(19) 0.8300(12) 0.3171(13) 0.039(6) Uiso 1 1 d . . . . .
H42B H 0.2716(19) 0.9025(14) 0.3126(14) 0.046(7) Uiso 1 1 d . . . . .
C51A C 0.9277(11) 0.9119(10) -0.0258(8) 0.1413(14) Uani 0.311(14) 1 d D U P A 2
H51C H 0.893001 0.955026 -0.021316 0.170 Uiso 0.311(14) 1 calc R . P A 2
H51D H 0.962076 0.910806 -0.071561 0.170 Uiso 0.311(14) 1 calc R . P A 2
C52A C 0.8608(13) 0.8547(9) -0.0189(5) 0.1410(14) Uani 0.311(14) 1 d D U P A 2
H52C H 0.801832 0.855401 -0.056819 0.169 Uiso 0.311(14) 1 calc R . P A 2
H52D H 0.897108 0.811983 -0.021402 0.169 Uiso 0.311(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.2078(13) . ?
Ca1 N1 2.5112(16) . ?
Ca1 N3 2.4148(15) . ?
Ca1 N4 2.3956(16) . ?
Ca1 N5 2.6051(17) . ?
Ca1 N2 2.5231(17) . ?
Ca1 C42 3.121(2) . ?
O1 C11 1.288(2) . ?
N1 C5 1.344(3) . ?
N1 C1 1.339(3) . ?
N3 C36 1.324(2) . ?
N3 C24 1.435(2) . ?
N4 C39 1.315(3) . ?
N4 C41 1.470(2) . ?
N5 C42 1.471(3) . ?
N5 C44 1.468(3) . ?
N5 C43 1.469(3) . ?
N2 C6 1.350(3) . ?
N2 C10 1.338(3) . ?
C18 C23 1.424(3) . ?
C18 C17 1.455(3) . ?
C18 C19 1.389(3) . ?
C5 C6 1.489(3) . ?
C5 C4 1.390(3) . ?
C23 C11 1.446(3) . ?
C23 C22 1.397(3) . ?
C39 C38 1.416(3) . ?
C39 C40 1.521(3) . ?
C36 C38 1.409(3) . ?
C36 C37 1.520(3) . ?
C6 C7 1.391(3) . ?
C24 C32 1.412(3) . ?
C24 C25 1.407(3) . ?
C11 C12 1.452(3) . ?
C17 C12 1.429(3) . ?
C17 C16 1.389(3) . ?
C32 C33 1.524(3) . ?
C32 C31 1.391(3) . ?
C38 H38 0.9500 . ?
C12 C13 1.394(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.536(4) . ?
C33 C35 1.508(4) . ?
C25 C29 1.393(3) . ?
C25 C26 1.517(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C42 C41 1.514(3) . ?
C42 H42A 0.96(3) . ?
C42 H42B 0.97(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(3) . ?
C30 H30 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.380(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C26 H26 1.0000 . ?
C26 C28 1.517(4) . ?
C26 C27 1.514(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.380(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O3 C49 1.391(5) . ?
O3 C52 1.403(9) . ?
O3 C52A 1.391(5) . ?
C8 H8 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O2 C45 1.407(4) . ?
O2 C48 1.407(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.525(4) . ?
C46 C47 1.525(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.468(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.526(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.468(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.468(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51A 1.468(4) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.468(4) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 N1 153.32(6) . . ?
O1 Ca1 N3 105.43(5) . . ?
O1 Ca1 N4 111.40(6) . . ?
O1 Ca1 N5 90.66(6) . . ?
O1 Ca1 N2 88.79(6) . . ?
O1 Ca1 C42 82.40(6) . . ?
N1 Ca1 N5 83.50(5) . . ?
N1 Ca1 N2 64.68(6) . . ?
N1 Ca1 C42 102.85(6) . . ?
N3 Ca1 N1 92.27(5) . . ?
N3 Ca1 N5 149.17(6) . . ?
N3 Ca1 N2 123.11(6) . . ?
N3 Ca1 C42 127.23(6) . . ?
N4 Ca1 N1 91.17(5) . . ?
N4 Ca1 N3 79.14(5) . . ?
N4 Ca1 N5 70.46(6) . . ?
N4 Ca1 N2 145.84(6) . . ?
N4 Ca1 C42 50.75(6) . . ?
N5 Ca1 C42 27.95(6) . . ?
N2 Ca1 N5 82.51(6) . . ?
N2 Ca1 C42 108.92(6) . . ?
C11 O1 Ca1 163.63(14) . . ?
C5 N1 Ca1 118.58(13) . . ?
C1 N1 Ca1 120.21(13) . . ?
C1 N1 C5 118.44(17) . . ?
C36 N3 Ca1 125.65(12) . . ?
C36 N3 C24 117.64(15) . . ?
C24 N3 Ca1 116.56(11) . . ?
C39 N4 Ca1 126.41(12) . . ?
C39 N4 C41 117.13(16) . . ?
C41 N4 Ca1 115.10(12) . . ?
C42 N5 Ca1 95.94(12) . . ?
C44 N5 Ca1 110.30(14) . . ?
C44 N5 C42 109.11(18) . . ?
C44 N5 C43 109.5(2) . . ?
C43 N5 Ca1 120.65(14) . . ?
C43 N5 C42 110.30(19) . . ?
C6 N2 Ca1 118.78(13) . . ?
C10 N2 Ca1 122.24(14) . . ?
C10 N2 C6 118.08(19) . . ?
C23 C18 C17 107.51(17) . . ?
C19 C18 C23 120.2(2) . . ?
C19 C18 C17 132.24(19) . . ?
N1 C5 C6 116.33(17) . . ?
N1 C5 C4 121.4(2) . . ?
C4 C5 C6 122.27(19) . . ?
C18 C23 C11 109.31(18) . . ?
C22 C23 C18 119.97(19) . . ?
C22 C23 C11 130.68(18) . . ?
N4 C39 C38 124.76(17) . . ?
N4 C39 C40 120.54(18) . . ?
C38 C39 C40 114.69(17) . . ?
N3 C36 C38 125.37(17) . . ?
N3 C36 C37 120.50(17) . . ?
C38 C36 C37 114.13(17) . . ?
N2 C6 C5 116.59(17) . . ?
N2 C6 C7 121.3(2) . . ?
C7 C6 C5 122.13(19) . . ?
C32 C24 N3 119.95(17) . . ?
C25 C24 N3 120.11(16) . . ?
C25 C24 C32 119.86(17) . . ?
O1 C11 C23 127.08(18) . . ?
O1 C11 C12 126.29(18) . . ?
C23 C11 C12 106.61(16) . . ?
C12 C17 C18 107.91(17) . . ?
C16 C17 C18 132.00(19) . . ?
C16 C17 C12 120.1(2) . . ?
C24 C32 C33 121.92(18) . . ?
C31 C32 C24 118.94(19) . . ?
C31 C32 C33 119.12(18) . . ?
C39 C38 H38 114.6 . . ?
C36 C38 C39 130.90(17) . . ?
C36 C38 H38 114.6 . . ?
C17 C12 C11 108.65(18) . . ?
C13 C12 C11 131.53(18) . . ?
C13 C12 C17 119.82(18) . . ?
C32 C33 H33 108.0 . . ?
C32 C33 C34 112.3(2) . . ?
C34 C33 H33 108.0 . . ?
C35 C33 C32 111.1(2) . . ?
C35 C33 H33 108.0 . . ?
C35 C33 C34 109.4(2) . . ?
C24 C25 C26 121.70(18) . . ?
C29 C25 C24 118.96(18) . . ?
C29 C25 C26 119.31(19) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(2) . . ?
C2 C1 H1 118.3 . . ?
C25 C29 H29 119.3 . . ?
C30 C29 C25 121.3(2) . . ?
C30 C29 H29 119.3 . . ?
Ca1 C42 H42A 76.5(15) . . ?
Ca1 C42 H42B 166.0(15) . . ?
N5 C42 Ca1 56.11(9) . . ?
N5 C42 C41 113.14(17) . . ?
N5 C42 H42A 108.4(15) . . ?
N5 C42 H42B 111.4(15) . . ?
C41 C42 Ca1 83.03(11) . . ?
C41 C42 H42A 109.9(15) . . ?
C41 C42 H42B 109.3(16) . . ?
H42A C42 H42B 104(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.1 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.50(19) . . ?
C31 C30 H30 120.2 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N4 C41 C42 110.61(17) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C9 123.6(2) . . ?
C9 C10 H10 118.2 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C25 C26 H26 107.5 . . ?
C28 C26 C25 112.9(2) . . ?
C28 C26 H26 107.5 . . ?
C27 C26 C25 111.4(2) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 109.8(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(2) . . ?
C8 C9 H9 121.0 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 O3 C52 111.5(4) . . ?
C52A O3 C49 102.3(8) . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 O2 C48 106.3(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H46A C46 H46B 109.0 . . ?
C45 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C45 C46 C47 103.6(4) . . ?
C47 C46 H46A 111.0 . . ?
C47 C46 H46B 111.0 . . ?
O2 C45 C46 107.1(4) . . ?
O2 C45 H45A 110.3 . . ?
O2 C45 H45B 110.3 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
O3 C49 H49A 111.0 . . ?
O3 C49 H49B 111.0 . . ?
O3 C49 C50 104.0(4) . . ?
H49A C49 H49B 109.0 . . ?
C50 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
O2 C48 H48A 111.0 . . ?
O2 C48 H48B 111.0 . . ?
O2 C48 C47 103.9(4) . . ?
H48A C48 H48B 109.0 . . ?
C47 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
C46 C47 C48 102.6(4) . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
C48 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
H47A C47 H47B 109.2 . . ?
O3 C52 H52A 110.1 . . ?
O3 C52 H52B 110.1 . . ?
O3 C52 C51 107.9(6) . . ?
H52A C52 H52B 108.4 . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
C52 C51 H51A 111.5 . . ?
C52 C51 H51B 111.5 . . ?
C52 C51 C50 101.6(5) . . ?
H51A C51 H51B 109.3 . . ?
C50 C51 H51A 111.5 . . ?
C50 C51 H51B 111.5 . . ?
C49 C50 C51 107.8(5) . . ?
C49 C50 H50A 110.2 . . ?
C49 C50 H50B 110.2 . . ?
C49 C50 H50C 110.9 . . ?
C49 C50 H50D 110.9 . . ?
C49 C50 C51A 104.0(8) . . ?
C51 C50 H50A 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
H50C C50 H50D 109.0 . . ?
C51A C50 H50C 110.9 . . ?
C51A C50 H50D 110.9 . . ?
C50 C51A H51C 112.9 . . ?
C50 C51A H51D 112.9 . . ?
H51C C51A H51D 110.3 . . ?
C52A C51A C50 94.2(10) . . ?
C52A C51A H51C 112.9 . . ?
C52A C51A H51D 112.9 . . ?
O3 C52A C51A 98.9(10) . . ?
O3 C52A H52C 112.0 . . ?
O3 C52A H52D 112.0 . . ?
C51A C52A H52C 112.0 . . ?
C51A C52A H52D 112.0 . . ?
H52C C52A H52D 109.7 . . ?


_olex2_date_sample_data_collection 2021-10-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.649
